3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

C25H29N7O2 — CID 50944009

IUPAC3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@@H](O)C3)n2)CC1
InChIInChI=1S/C25H29N7O2/c26-10-7-24(34)31-15-13-30(14-16-31)21-5-2-6-22-20(21)9-12-32(22)23-8-11-27-25(29-23)28-18-3-1-4-19(33)17-18/h2,5-6,8-9,11-12,18-19,33H,1,3-4,7,13-17H2,(H,27,28,29)/t18-,19+/m0/s1
InChIKeyKMJHIEHDNXEDFZ-RBUKOAKNSA-N
MW459.55 g/mol
LogP2.70
Rot. Bonds5

About 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 50944009) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID50944009
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@@H](O)C3)n2)CC1
InChIInChI=1S/C25H29N7O2/c26-10-7-24(34)31-15-13-30(14-16-31)21-5-2-6-22-20(21)9-12-32(22)23-8-11-27-25(29-23)28-18-3-1-4-19(33)17-18/h2,5-6,8-9,11-12,18-19,33H,1,3-4,7,13-17H2,(H,27,28,29)/t18-,19+/m0/s1
InChIKeyKMJHIEHDNXEDFZ-RBUKOAKNSA-N
XLogP2.70
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50942837
3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50943929
N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943666
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743416
[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 66940348
2-[1-[2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
CID 59743489
4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole
CID 123150777
1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone
CID 58137956
3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 140616871
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (CID 50944009) is 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@@H](O)C3)n2)CC1.
What is the InChIKey of 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is KMJHIEHDNXEDFZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-10-7-24(34)31-15-13-30(14-16-31)21-5-2-6-22-20(21)9-12-32(22)23-8-11-27-25(29-23)28-18-3-1-4-19(33)17-18/h2,5-6,8-9,11-12,18-19,33H,1,3-4,7,13-17H2,(H,27,28,29)/t18-,19+/m0/s1.
What are the key properties of 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?
3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 459.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 50944009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).