(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

C29H38FN5O2 — CID 146402945

IUPAC(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H38FN5O2/c1-3-4-19(2)32-29-31-17-25-26(18-35(27(25)33-29)23-9-11-24(36)12-10-23)20-13-15-34(16-14-20)28(37)21-5-7-22(30)8-6-21/h5-8,17-20,23-24,36H,3-4,9-16H2,1-2H3,(H,31,32,33)/t19-,23?,24?/m0/s1
InChIKeyQHOAMQHFHLWBBY-HLJPNSHOSA-N
MW507.65 g/mol
LogP5.67
Rot. Bonds7

About (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146402945) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID146402945
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC Name(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H38FN5O2/c1-3-4-19(2)32-29-31-17-25-26(18-35(27(25)33-29)23-9-11-24(36)12-10-23)20-13-15-34(16-14-20)28(37)21-5-7-22(30)8-6-21/h5-8,17-20,23-24,36H,3-4,9-16H2,1-2H3,(H,31,32,33)/t19-,23?,24?/m0/s1
InChIKeyQHOAMQHFHLWBBY-HLJPNSHOSA-N
XLogP5.67
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

4-(2-(2-Cyclopropylethylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexan-1-ol
CID 89495685
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
{4-[9-(3-Fluoro-phenyl)-2-trans-(4-hydroxy-cyclohexylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762177
Axl-IN-8
CID 135198081
US11001586, Example 55
CID 146402892
(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146403042
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433464
4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433470
4-[2-(Butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433703
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443520
4-[5-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443521
4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443524

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146402945) is (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is QHOAMQHFHLWBBY-HLJPNSHOSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-3-4-19(2)32-29-31-17-25-26(18-35(27(25)33-29)23-9-11-24(36)12-10-23)20-13-15-34(16-14-20)28(37)21-5-7-22(30)8-6-21/h5-8,17-20,23-24,36H,3-4,9-16H2,1-2H3,(H,31,32,33)/t19-,23?,24?/m0/s1.
What are the key properties of (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 507.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146402945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).