1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

C77H91Br6Cl2N39OS2 — CID 161359525

IUPAC1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(NC(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C20H23N7S2.C17H20N8O.2C10H12Br2N6.2C10H12BrClN6/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16;18-11-6-7-24(10-11)15-8-14(19)25-16(23-15)13(9-20-25)22-17(26)21-12-4-2-1-3-5-12;4*11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17/h1-4,7-10,14H,5-6,11-13,21-22H2;1-5,8-9,11H,6-7,10,18-19H2,(H2,21,22,26);4*3,5H,1-2,4,13-14H2/t14-;11-;4*5-/m001010/s1
InChIKeyVOZLBVRQQMVEEK-WOFORARBSA-N
MW2193.31 g/mol
LogP9.95
Rot. Bonds13

About 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161359525) has the molecular formula C77H91Br6Cl2N39OS2 and a molecular weight of 2193.31 g/mol. Its IUPAC name is 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID161359525
Molecular FormulaC77H91Br6Cl2N39OS2
Molecular Weight2193.31 g/mol
Exact Mass2185.22
IUPAC Name1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(NC(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C20H23N7S2.C17H20N8O.2C10H12Br2N6.2C10H12BrClN6/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16;18-11-6-7-24(10-11)15-8-14(19)25-16(23-15)13(9-20-25)22-17(26)21-12-4-2-1-3-5-12;4*11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17/h1-4,7-10,14H,5-6,11-13,21-22H2;1-5,8-9,11H,6-7,10,18-19H2,(H2,21,22,26);4*3,5H,1-2,4,13-14H2/t14-;11-;4*5-/m001010/s1
InChIKeyVOZLBVRQQMVEEK-WOFORARBSA-N
XLogP9.95
TPSA557.19 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002193.31
LogP ≤ 59.95
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Analyze 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (CID 161359525) is 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(NC(=O)Nc3ccccc3)cnn12.
What is the InChIKey of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VOZLBVRQQMVEEK-WOFORARBSA-N. The full InChI is InChI=1S/C20H23N7S2.C17H20N8O.2C10H12Br2N6.2C10H12BrClN6/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16;18-11-6-7-24(10-11)15-8-14(19)25-16(23-15)13(9-20-25)22-17(26)21-12-4-2-1-3-5-12;4*11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17/h1-4,7-10,14H,5-6,11-13,21-22H2;1-5,8-9,11H,6-7,10,18-19H2,(H2,21,22,26);4*3,5H,1-2,4,13-14H2/t14-;11-;4*5-/m001010/s1.
What are the key properties of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2193.31 g/mol, XLogP of 9.95, 13 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161359525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).