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

C22H27ClN6 — CID 135255427

IUPACN-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNC1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C22H27ClN6/c23-19-12-26-22(28-21(19)18-11-25-20-7-2-1-6-17(18)20)27-15-4-3-5-16(10-15)29-9-8-14(24)13-29/h1-2,6-7,11-12,14-16,25H,3-5,8-10,13,24H2,(H,26,27,28)/t14?,15-,16+/m1/s1
InChIKeyNBMZTUYDJSZOKP-JAIYHHTPSA-N
MW410.95 g/mol
LogP4.03
Rot. Bonds4

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

N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 135255427) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID135255427
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC NameN-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNC1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C22H27ClN6/c23-19-12-26-22(28-21(19)18-11-25-20-7-2-1-6-17(18)20)27-15-4-3-5-16(10-15)29-9-8-14(24)13-29/h1-2,6-7,11-12,14-16,25H,3-5,8-10,13,24H2,(H,26,27,28)/t14?,15-,16+/m1/s1
InChIKeyNBMZTUYDJSZOKP-JAIYHHTPSA-N
XLogP4.03
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-3-yl]prop-2-enamide
CID 140794504
N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
CID 135255743
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255404
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 169103462
5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
CID 129292950
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
(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255451
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306582
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 135255427) is N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is NC1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.
What is the InChIKey of N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is NBMZTUYDJSZOKP-JAIYHHTPSA-N. The full InChI is InChI=1S/C22H27ClN6/c23-19-12-26-22(28-21(19)18-11-25-20-7-2-1-6-17(18)20)27-15-4-3-5-16(10-15)29-9-8-14(24)13-29/h1-2,6-7,11-12,14-16,25H,3-5,8-10,13,24H2,(H,26,27,28)/t14?,15-,16+/m1/s1.
What are the key properties of N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 410.95 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 135255427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).