4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C37H43N15OS — CID 87535034

IUPAC4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCc1cnc(NC(=O)C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)s1.NCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23N7.C16H20N8OS/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;1-10-6-18-15(26-10)23-14(25)16(7-17)2-4-24(5-3-16)13-11-12(20-8-19-11)21-9-22-13/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);6,8-9H,2-5,7,17H2,1H3,(H,18,23,25)(H,19,20,21,22)
InChIKeyVJDOFEGRLKFPDL-UHFFFAOYSA-N
MW745.92 g/mol
LogP4.15
Rot. Bonds8

About 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 87535034) has the molecular formula C37H43N15OS and a molecular weight of 745.92 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID87535034
Molecular FormulaC37H43N15OS
Molecular Weight745.92 g/mol
Exact Mass745.35
IUPAC Name4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCc1cnc(NC(=O)C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)s1.NCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23N7.C16H20N8OS/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;1-10-6-18-15(26-10)23-14(25)16(7-17)2-4-24(5-3-16)13-11-12(20-8-19-11)21-9-22-13/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);6,8-9H,2-5,7,17H2,1H3,(H,18,23,25)(H,19,20,21,22)
InChIKeyVJDOFEGRLKFPDL-UHFFFAOYSA-N
XLogP4.15
TPSA225.22 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 54.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 87535034) is 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is Cc1cnc(NC(=O)C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)s1.NCC1(c2cccc(-c3cn[nH]c3)c2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is VJDOFEGRLKFPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7.C16H20N8OS/c22-13-21(17-3-1-2-15(10-17)16-11-26-27-12-16)5-8-28(9-6-21)20-18-4-7-23-19(18)24-14-25-20;1-10-6-18-15(26-10)23-14(25)16(7-17)2-4-24(5-3-16)13-11-12(20-8-19-11)21-9-22-13/h1-4,7,10-12,14H,5-6,8-9,13,22H2,(H,26,27)(H,23,24,25);6,8-9H,2-5,7,17H2,1H3,(H,18,23,25)(H,19,20,21,22).
What are the key properties of 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 745.92 g/mol, XLogP of 4.15, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-(7H-purin-6-yl)piperidine-4-carboxamide;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 87535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).