4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C22H35N5O — CID 146402971

IUPAC4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C)C3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H35N5O/c1-4-5-15(2)24-22-23-12-19-20(16-10-11-26(3)13-16)14-27(21(19)25-22)17-6-8-18(28)9-7-17/h12,14-18,28H,4-11,13H2,1-3H3,(H,23,24,25)/t15-,16?,17?,18?/m0/s1
InChIKeyYMSJHHQEJSJLEI-QSBIPNOOSA-N
MW385.56 g/mol
LogP3.93
Rot. Bonds6

About 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146402971) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146402971
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C)C3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H35N5O/c1-4-5-15(2)24-22-23-12-19-20(16-10-11-26(3)13-16)14-27(21(19)25-22)17-6-8-18(28)9-7-17/h12,14-18,28H,4-11,13H2,1-3H3,(H,23,24,25)/t15-,16?,17?,18?/m0/s1
InChIKeyYMSJHHQEJSJLEI-QSBIPNOOSA-N
XLogP3.93
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146402971) is 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(C)C3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is YMSJHHQEJSJLEI-QSBIPNOOSA-N. The full InChI is InChI=1S/C22H35N5O/c1-4-5-15(2)24-22-23-12-19-20(16-10-11-26(3)13-16)14-27(21(19)25-22)17-6-8-18(28)9-7-17/h12,14-18,28H,4-11,13H2,1-3H3,(H,23,24,25)/t15-,16?,17?,18?/m0/s1.
What are the key properties of 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 385.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146402971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).