[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C23H27N7 — CID 24965359

IUPAC[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCc1c[nH]c2ncnc(N3CCC(CN)(c4cccc(-c5cnn(C)c5)c4)CC3)c12
InChIInChI=1S/C23H27N7/c1-16-11-25-21-20(16)22(27-15-26-21)30-8-6-23(14-24,7-9-30)19-5-3-4-17(10-19)18-12-28-29(2)13-18/h3-5,10-13,15H,6-9,14,24H2,1-2H3,(H,25,26,27)
InChIKeyWHANZMSBRXIEKF-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.16
Rot. Bonds4

About [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 24965359) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID24965359
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCc1c[nH]c2ncnc(N3CCC(CN)(c4cccc(-c5cnn(C)c5)c4)CC3)c12
InChIInChI=1S/C23H27N7/c1-16-11-25-21-20(16)22(27-15-26-21)30-8-6-23(14-24,7-9-30)19-5-3-4-17(10-19)18-12-28-29(2)13-18/h3-5,10-13,15H,6-9,14,24H2,1-2H3,(H,25,26,27)
InChIKeyWHANZMSBRXIEKF-UHFFFAOYSA-N
XLogP3.16
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 24967496
N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
CID 24965357
[4-(3-bromophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine;[4-[3-(1H-pyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 68664763
4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706837
4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine
CID 71089210
4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 141207495
4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 123468186
[3-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033657
3-(anilinomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
CID 69186475
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905
3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 69237618
3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 59671658

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 24965359) is [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is Cc1c[nH]c2ncnc(N3CCC(CN)(c4cccc(-c5cnn(C)c5)c4)CC3)c12.
What is the InChIKey of [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is WHANZMSBRXIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-16-11-25-21-20(16)22(27-15-26-21)30-8-6-23(14-24,7-9-30)19-5-3-4-17(10-19)18-12-28-29(2)13-18/h3-5,10-13,15H,6-9,14,24H2,1-2H3,(H,25,26,27).
What are the key properties of [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 401.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 24965359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).