4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C106H97Br6N25O13S2 — CID 160879435

IUPAC4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc2ncc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4nocc4c3Br)cnn12.Nc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C24H23BrN4O3.C23H21BrN4O3.C22H20BrN5O2.C20H19BrN6O2S.C17H14Br2N6O3S/c25-20-21(26)29-22(28-23(20)32-13-14-5-7-16(8-6-14)24(30)31)19(12-27-29)18-10-9-15-3-1-2-4-17(15)11-18;24-19-20(25)28-21(27-22(19)31-17-9-7-14(8-10-17)23(29)30)18(12-26-28)16-6-5-13-3-1-2-4-15(13)11-16;23-19-20(24)28-21(26-22(19)30-17-7-9-27(13-29)10-8-17)18(12-25-28)16-6-5-14-3-1-2-4-15(14)11-16;1-12-2-3-16-13(8-12)9-14(10-23-16)15-11-24-27-18(22)17(21)20(25-19(15)27)26-4-6-30(28,29)7-5-26;18-13-9(1-2-12-11(13)8-28-23-12)10-7-21-25-15(20)14(19)17(22-16(10)25)24-3-5-29(26,27)6-4-24/h1-4,9-12,14,16H,5-8,13,26H2,(H,30,31);1-6,11-12,14,17H,7-10,25H2,(H,29,30);1-6,11-13,17H,7-10,24H2;2-3,8-11H,4-7,22H2,1H3;1-2,7-8H,3-6,20H2
InChIKeySMVLYEYTOLUSLH-UHFFFAOYSA-N
MW2472.66 g/mol
LogP19.69
Rot. Bonds17

About 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 160879435) has the molecular formula C106H97Br6N25O13S2 and a molecular weight of 2472.66 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID160879435
Molecular FormulaC106H97Br6N25O13S2
Molecular Weight2472.66 g/mol
Exact Mass2465.22
IUPAC Name4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc2ncc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4nocc4c3Br)cnn12.Nc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C24H23BrN4O3.C23H21BrN4O3.C22H20BrN5O2.C20H19BrN6O2S.C17H14Br2N6O3S/c25-20-21(26)29-22(28-23(20)32-13-14-5-7-16(8-6-14)24(30)31)19(12-27-29)18-10-9-15-3-1-2-4-17(15)11-18;24-19-20(25)28-21(27-22(19)31-17-9-7-14(8-10-17)23(29)30)18(12-26-28)16-6-5-13-3-1-2-4-15(13)11-16;23-19-20(24)28-21(26-22(19)30-17-7-9-27(13-29)10-8-17)18(12-25-28)16-6-5-14-3-1-2-4-15(14)11-16;1-12-2-3-16-13(8-12)9-14(10-23-16)15-11-24-27-18(22)17(21)20(25-19(15)27)26-4-6-30(28,29)7-5-26;18-13-9(1-2-12-11(13)8-28-23-12)10-7-21-25-15(20)14(19)17(22-16(10)25)24-3-5-29(26,27)6-4-24/h1-4,9-12,14,16H,5-8,13,26H2,(H,30,31);1-6,11-12,14,17H,7-10,25H2,(H,29,30);1-6,11-13,17H,7-10,24H2;2-3,8-11H,4-7,22H2,1H3;1-2,7-8H,3-6,20H2
InChIKeySMVLYEYTOLUSLH-UHFFFAOYSA-N
XLogP19.69
TPSA517.33 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds17
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002472.66
LogP ≤ 519.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 160879435) is 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccc2ncc(-c3cnn4c(N)c(Br)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc4nocc4c3Br)cnn12.Nc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SMVLYEYTOLUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3.C23H21BrN4O3.C22H20BrN5O2.C20H19BrN6O2S.C17H14Br2N6O3S/c25-20-21(26)29-22(28-23(20)32-13-14-5-7-16(8-6-14)24(30)31)19(12-27-29)18-10-9-15-3-1-2-4-17(15)11-18;24-19-20(25)28-21(27-22(19)31-17-9-7-14(8-10-17)23(29)30)18(12-26-28)16-6-5-13-3-1-2-4-15(13)11-16;23-19-20(24)28-21(26-22(19)30-17-7-9-27(13-29)10-8-17)18(12-25-28)16-6-5-14-3-1-2-4-15(14)11-16;1-12-2-3-16-13(8-12)9-14(10-23-16)15-11-24-27-18(22)17(21)20(25-19(15)27)26-4-6-30(28,29)7-5-26;18-13-9(1-2-12-11(13)8-28-23-12)10-7-21-25-15(20)14(19)17(22-16(10)25)24-3-5-29(26,27)6-4-24/h1-4,9-12,14,16H,5-8,13,26H2,(H,30,31);1-6,11-12,14,17H,7-10,25H2,(H,29,30);1-6,11-13,17H,7-10,24H2;2-3,8-11H,4-7,22H2,1H3;1-2,7-8H,3-6,20H2.
What are the key properties of 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2472.66 g/mol, XLogP of 19.69, 17 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid;4-[(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carbaldehyde;6-bromo-3-(4-bromo-2,1-benzoxazol-5-yl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 160879435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).