2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

C23H29N7O — CID 53190996

IUPAC2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCn1cc2c(N3CCCCC3)nc(C(=O)NCc3ccc(N4CCCC4)cc3)nc2n1
InChIInChI=1S/C23H29N7O/c1-28-16-19-20(27-28)25-21(26-22(19)30-13-3-2-4-14-30)23(31)24-15-17-7-9-18(10-8-17)29-11-5-6-12-29/h7-10,16H,2-6,11-15H2,1H3,(H,24,31)
InChIKeyCPSNTJVHBXNPOB-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53190996) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53190996
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCn1cc2c(N3CCCCC3)nc(C(=O)NCc3ccc(N4CCCC4)cc3)nc2n1
InChIInChI=1S/C23H29N7O/c1-28-16-19-20(27-28)25-21(26-22(19)30-13-3-2-4-14-30)23(31)24-15-17-7-9-18(10-8-17)29-11-5-6-12-29/h7-10,16H,2-6,11-15H2,1H3,(H,24,31)
InChIKeyCPSNTJVHBXNPOB-UHFFFAOYSA-N
XLogP2.88
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190950
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CID 46349736
4-(dimethylamino)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190978
N-[(4-methoxyphenyl)methyl]-1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181390
2-(4-piperidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110648315
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
N-[(4-piperidin-1-ylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 87051276
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108157
N-[(3,4-dimethoxyphenyl)methyl]-5,7-dimethyl-4-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 53168180
N-[(4-methylphenyl)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53010506
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
4-(azepan-1-yl)-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
CID 167851793

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 53190996) is 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is Cn1cc2c(N3CCCCC3)nc(C(=O)NCc3ccc(N4CCCC4)cc3)nc2n1.
What is the InChIKey of 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is CPSNTJVHBXNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-28-16-19-20(27-28)25-21(26-22(19)30-13-3-2-4-14-30)23(31)24-15-17-7-9-18(10-8-17)29-11-5-6-12-29/h7-10,16H,2-6,11-15H2,1H3,(H,24,31).
What are the key properties of 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53190996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).