(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one

C24H21ClN4O — CID 129292952

IUPAC(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
SMILESO=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C24H21ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16H,6-7,10,13H2,(H,26,27,28)/t16-/m1/s1
InChIKeyQYHXPIJMBJPTKW-MRXNPFEDSA-N
MW416.91 g/mol
LogP5.66
Rot. Bonds4

About (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one

(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one (PubChem CID 129292952) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
PubChem CID129292952
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
SMILESO=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C24H21ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16H,6-7,10,13H2,(H,26,27,28)/t16-/m1/s1
InChIKeyQYHXPIJMBJPTKW-MRXNPFEDSA-N
XLogP5.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167376031
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
CID 122537868
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(5R)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-2-amine
CID 160780888
3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;methyliminophosphane;bis(sulfur dioxide);trans-(1R,3R)-3-aminocyclohexan-1-ol;trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol;hydrochloride
CID 161047414
trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 129279033
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
(1S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 146157696

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The IUPAC name of (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one (CID 129292952) is (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The canonical SMILES for (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one is O=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The InChIKey is QYHXPIJMBJPTKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21ClN4O/c25-21-14-26-24(27-16-7-6-10-18(30)13-16)28-23(21)20-15-29(17-8-2-1-3-9-17)22-12-5-4-11-19(20)22/h1-5,8-9,11-12,14-16H,6-7,10,13H2,(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one has a molecular weight of 416.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 129292952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).