4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride

C54H58Cl2N16O4 — CID 158597851

IUPAC4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)NC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)CC1.Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCC(N)CC4)c4ncnc(N)c34)cc2)c1.Cl
InChIInChI=1S/C27H28N8O2.C24H26N8O.C3H3ClO.ClH/c1-3-22(36)32-19-8-10-20(11-9-19)35-26-23(25(28)30-15-31-26)24(34-35)17-4-6-18(7-5-17)27(37)33-21-14-16(2)12-13-29-21;1-14-10-11-27-19(12-14)30-24(33)16-4-2-15(3-5-16)21-20-22(26)28-13-29-23(20)32(31-21)18-8-6-17(25)7-9-18;1-2-3(4)5;/h3-7,12-15,19-20H,1,8-11H2,2H3,(H,32,36)(H2,28,30,31)(H,29,33,37);2-5,10-13,17-18H,6-9,25H2,1H3,(H2,26,28,29)(H,27,30,33);2H,1H2;1H
InChIKeyQTXSOCNKLWYOHD-UHFFFAOYSA-N
MW1066.07 g/mol
LogP8.65
Rot. Bonds11

About 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride

4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride (PubChem CID 158597851) has the molecular formula C54H58Cl2N16O4 and a molecular weight of 1066.07 g/mol. Its IUPAC name is 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride
PubChem CID158597851
Molecular FormulaC54H58Cl2N16O4
Molecular Weight1066.07 g/mol
Exact Mass1064.42
IUPAC Name4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)NC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)CC1.Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCC(N)CC4)c4ncnc(N)c34)cc2)c1.Cl
InChIInChI=1S/C27H28N8O2.C24H26N8O.C3H3ClO.ClH/c1-3-22(36)32-19-8-10-20(11-9-19)35-26-23(25(28)30-15-31-26)24(34-35)17-4-6-18(7-5-17)27(37)33-21-14-16(2)12-13-29-21;1-14-10-11-27-19(12-14)30-24(33)16-4-2-15(3-5-16)21-20-22(26)28-13-29-23(20)32(31-21)18-8-6-17(25)7-9-18;1-2-3(4)5;/h3-7,12-15,19-20H,1,8-11H2,2H3,(H,32,36)(H2,28,30,31)(H,29,33,37);2-5,10-13,17-18H,6-9,25H2,1H3,(H2,26,28,29)(H,27,30,33);2H,1H2;1H
InChIKeyQTXSOCNKLWYOHD-UHFFFAOYSA-N
XLogP8.65
TPSA295.41 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.07
LogP ≤ 58.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride?
The IUPAC name of 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride (CID 158597851) is 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride.
What is the SMILES notation for 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride?
The canonical SMILES for 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)NC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)CC1.Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCC(N)CC4)c4ncnc(N)c34)cc2)c1.Cl.
What is the InChIKey of 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride?
The InChIKey is QTXSOCNKLWYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2.C24H26N8O.C3H3ClO.ClH/c1-3-22(36)32-19-8-10-20(11-9-19)35-26-23(25(28)30-15-31-26)24(34-35)17-4-6-18(7-5-17)27(37)33-21-14-16(2)12-13-29-21;1-14-10-11-27-19(12-14)30-24(33)16-4-2-15(3-5-16)21-20-22(26)28-13-29-23(20)32(31-21)18-8-6-17(25)7-9-18;1-2-3(4)5;/h3-7,12-15,19-20H,1,8-11H2,2H3,(H,32,36)(H2,28,30,31)(H,29,33,37);2-5,10-13,17-18H,6-9,25H2,1H3,(H2,26,28,29)(H,27,30,33);2H,1H2;1H.
What are the key properties of 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride?
4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1066.07 g/mol, XLogP of 8.65, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(4-aminocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[4-(prop-2-enoylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 158597851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).