(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide

C23H27ClN6O — CID 129279073

IUPAC(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCCN1
InChIInChI=1S/C23H27ClN6O/c24-18-13-27-23(30-21(18)17-12-26-19-8-2-1-7-16(17)19)29-15-6-3-5-14(11-15)28-22(31)20-9-4-10-25-20/h1-2,7-8,12-15,20,25-26H,3-6,9-11H2,(H,28,31)(H,27,29,30)/t14-,15+,20+/m0/s1
InChIKeyPYWYQGUEKBVMOH-BXTJHSDWSA-N
MW438.96 g/mol
LogP3.87
Rot. Bonds5

About (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide

(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 129279073) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID129279073
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCCN1
InChIInChI=1S/C23H27ClN6O/c24-18-13-27-23(30-21(18)17-12-26-19-8-2-1-7-16(17)19)29-15-6-3-5-14(11-15)28-22(31)20-9-4-10-25-20/h1-2,7-8,12-15,20,25-26H,3-6,9-11H2,(H,28,31)(H,27,29,30)/t14-,15+,20+/m0/s1
InChIKeyPYWYQGUEKBVMOH-BXTJHSDWSA-N
XLogP3.87
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide;hydrochloride
CID 118418007
(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129306067
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide
CID 154316296
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 129279073) is (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is PYWYQGUEKBVMOH-BXTJHSDWSA-N. The full InChI is InChI=1S/C23H27ClN6O/c24-18-13-27-23(30-21(18)17-12-26-19-8-2-1-7-16(17)19)29-15-6-3-5-14(11-15)28-22(31)20-9-4-10-25-20/h1-2,7-8,12-15,20,25-26H,3-6,9-11H2,(H,28,31)(H,27,29,30)/t14-,15+,20+/m0/s1.
What are the key properties of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129279073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).