4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane

C27H29ClF2N6O — CID 144832697

IUPAC4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
SMILESCC.Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C25H23ClF2N6O.C2H6/c26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;1-2/h1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H3
InChIKeyUXBWCHFQKAGSLW-UHFFFAOYSA-N
MW527.02 g/mol
LogP6.28
Rot. Bonds5

About 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane

4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane (PubChem CID 144832697) has the molecular formula C27H29ClF2N6O and a molecular weight of 527.02 g/mol. Its IUPAC name is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane.

Molecular Properties

Compound Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
PubChem CID144832697
Molecular FormulaC27H29ClF2N6O
Molecular Weight527.02 g/mol
Exact Mass526.21
IUPAC Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
SMILESCC.Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C25H23ClF2N6O.C2H6/c26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;1-2/h1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H3
InChIKeyUXBWCHFQKAGSLW-UHFFFAOYSA-N
XLogP6.28
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 118034039
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121291095
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 159512776

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane?
The IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane (CID 144832697) is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane.
What is the SMILES notation for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane?
The canonical SMILES for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane is CC.Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.
What is the InChIKey of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane?
The InChIKey is UXBWCHFQKAGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O.C2H6/c26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;1-2/h1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H3.
What are the key properties of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane?
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane has a molecular weight of 527.02 g/mol, XLogP of 6.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane is sourced from PubChem (CID 144832697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).