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

C26H41N5O3 — CID 146402965

IUPAC1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H41N5O3/c1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t18-,20?,21?/m0/s1
InChIKeyXTPBZRMKPLKARW-PELRDEGISA-N
MW471.65 g/mol
LogP4.25
Rot. Bonds9

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

1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 146402965) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID146402965
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H41N5O3/c1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t18-,20?,21?/m0/s1
InChIKeyXTPBZRMKPLKARW-PELRDEGISA-N
XLogP4.25
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 146402954
(3,5-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402972
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 146402890
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 146402916
[1-(2-fluoroethyl)piperidin-4-yl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402992
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 157300789
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-phenylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 157407879
4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443576
(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 158049886
cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
CID 144944011

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one (CID 146402965) is 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is XTPBZRMKPLKARW-PELRDEGISA-N. The full InChI is InChI=1S/C26H41N5O3/c1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t18-,20?,21?/m0/s1.
What are the key properties of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one?
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 471.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 146402965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).