1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone

C31H41N7O3 — CID 58137956

IUPAC1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1
InChIInChI=1S/C31H41N7O3/c1-21-20-36(22(2)39)18-19-37(21)27-4-3-5-28-26(27)13-17-38(28)29-10-14-32-31(34-29)33-24-8-6-23(7-9-24)30(41)35-15-11-25(40)12-16-35/h3-5,10,13-14,17,21,23-25,40H,6-9,11-12,15-16,18-20H2,1-2H3,(H,32,33,34)/t21-,23?,24?/m1/s1
InChIKeyQWMRHTSYBNPHKO-DNFKCEGXSA-N
MW559.72 g/mol
LogP3.43
Rot. Bonds5

About 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone

1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 58137956) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone
PubChem CID58137956
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC Name1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1
InChIInChI=1S/C31H41N7O3/c1-21-20-36(22(2)39)18-19-37(21)27-4-3-5-28-26(27)13-17-38(28)29-10-14-32-31(34-29)33-24-8-6-23(7-9-24)30(41)35-15-11-25(40)12-16-35/h3-5,10,13-14,17,21,23-25,40H,6-9,11-12,15-16,18-20H2,1-2H3,(H,32,33,34)/t21-,23?,24?/m1/s1
InChIKeyQWMRHTSYBNPHKO-DNFKCEGXSA-N
XLogP3.43
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743370
[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
4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
(4,4-difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
CID 59743348
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 91362323
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
2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
CID 59743487
3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50942837
tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone?
The InChIKey is QWMRHTSYBNPHKO-DNFKCEGXSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-21-20-36(22(2)39)18-19-37(21)27-4-3-5-28-26(27)13-17-38(28)29-10-14-32-31(34-29)33-24-8-6-23(7-9-24)30(41)35-15-11-25(40)12-16-35/h3-5,10,13-14,17,21,23-25,40H,6-9,11-12,15-16,18-20H2,1-2H3,(H,32,33,34)/t21-,23?,24?/m1/s1.
What are the key properties of 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone?
1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 559.72 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[1-[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 58137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).