N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C31H32N10O2 — CID 22347005

IUPACN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H32N10O2/c1-39-24-6-4-3-5-19(24)13-25(39)31(42)37-23-8-7-20(14-26(23)43-2)28-27-29(32)35-18-36-30(27)41(38-28)22-9-11-40(12-10-22)16-21-15-33-17-34-21/h3-8,13-15,17-18,22H,9-12,16H2,1-2H3,(H,33,34)(H,37,42)(H2,32,35,36)
InChIKeyIOHKRLATGXJDMO-UHFFFAOYSA-N
MW576.67 g/mol
LogP4.39
Rot. Bonds7

About N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347005) has the molecular formula C31H32N10O2 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID22347005
Molecular FormulaC31H32N10O2
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H32N10O2/c1-39-24-6-4-3-5-19(24)13-25(39)31(42)37-23-8-7-20(14-26(23)43-2)28-27-29(32)35-18-36-30(27)41(38-28)22-9-11-40(12-10-22)16-21-15-33-17-34-21/h3-8,13-15,17-18,22H,9-12,16H2,1-2H3,(H,33,34)(H,37,42)(H2,32,35,36)
InChIKeyIOHKRLATGXJDMO-UHFFFAOYSA-N
XLogP4.39
TPSA144.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347005) is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is IOHKRLATGXJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N10O2/c1-39-24-6-4-3-5-19(24)13-25(39)31(42)37-23-8-7-20(14-26(23)43-2)28-27-29(32)35-18-36-30(27)41(38-28)22-9-11-40(12-10-22)16-21-15-33-17-34-21/h3-8,13-15,17-18,22H,9-12,16H2,1-2H3,(H,33,34)(H,37,42)(H2,32,35,36).
What are the key properties of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).