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

C27H37N7O2 — CID 146402941

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncccn4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N7O2/c1-3-5-18(2)31-27-30-16-22-23(17-34(25(22)32-27)20-6-8-21(35)9-7-20)19-10-14-33(15-11-19)26(36)24-28-12-4-13-29-24/h4,12-13,16-21,35H,3,5-11,14-15H2,1-2H3,(H,30,31,32)/t18-,20?,21?/m0/s1
InChIKeyRGFGVLQJEABYNU-PELRDEGISA-N
MW491.64 g/mol
LogP4.32
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 146402941) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID146402941
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncccn4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N7O2/c1-3-5-18(2)31-27-30-16-22-23(17-34(25(22)32-27)20-6-8-21(35)9-7-20)19-10-14-33(15-11-19)26(36)24-28-12-4-13-29-24/h4,12-13,16-21,35H,3,5-11,14-15H2,1-2H3,(H,30,31,32)/t18-,20?,21?/m0/s1
InChIKeyRGFGVLQJEABYNU-PELRDEGISA-N
XLogP4.32
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
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-[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-[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
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443546
4-[2-(2-Methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443549
4-[2-(2-Ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443553
4-[2-[[(2S)-hexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443560
4-[2-(Butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446434

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 146402941) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncccn4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is RGFGVLQJEABYNU-PELRDEGISA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-5-18(2)31-27-30-16-22-23(17-34(25(22)32-27)20-6-8-21(35)9-7-20)19-10-14-33(15-11-19)26(36)24-28-12-4-13-29-24/h4,12-13,16-21,35H,3,5-11,14-15H2,1-2H3,(H,30,31,32)/t18-,20?,21?/m0/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 491.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 146402941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).