3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide

C21H23ClF2N6O — CID 123947086

IUPAC3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
SMILESNCC(F)(F)C(=O)NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C21H23ClF2N6O/c22-16-10-27-20(30-18(16)15-9-26-17-7-2-1-6-14(15)17)29-13-5-3-4-12(8-13)28-19(31)21(23,24)11-25/h1-2,6-7,9-10,12-13,26H,3-5,8,11,25H2,(H,28,31)(H,27,29,30)
InChIKeyAUQUYYGBRKJGPQ-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.71
Rot. Bonds6

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

3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide (PubChem CID 123947086) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
PubChem CID123947086
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
SMILESNCC(F)(F)C(=O)NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C21H23ClF2N6O/c22-16-10-27-20(30-18(16)15-9-26-17-7-2-1-6-14(15)17)29-13-5-3-4-12(8-13)28-19(31)21(23,24)11-25/h1-2,6-7,9-10,12-13,26H,3-5,8,11,25H2,(H,28,31)(H,27,29,30)
InChIKeyAUQUYYGBRKJGPQ-UHFFFAOYSA-N
XLogP3.71
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide with MolForge

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Related Compounds

Thz1
CID 73602827
Thz531
CID 118025540
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CID 16129582
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
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N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
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CID 155557337
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568
N-Isopropyl-2-(2-phenyl-1H-indol-3-yl)-N-pyrimidin-5-ylmethyl-acetamide
CID 10156869
1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11625762
4-(6-chloro-1H-indol-3-yl)pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The IUPAC name of 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide (CID 123947086) is 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide.
What is the SMILES notation for 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The canonical SMILES for 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide is NCC(F)(F)C(=O)NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The InChIKey is AUQUYYGBRKJGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c22-16-10-27-20(30-18(16)15-9-26-17-7-2-1-6-14(15)17)29-13-5-3-4-12(8-13)28-19(31)21(23,24)11-25/h1-2,6-7,9-10,12-13,26H,3-5,8,11,25H2,(H,28,31)(H,27,29,30).
What are the key properties of 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide has a molecular weight of 448.91 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide is sourced from PubChem (CID 123947086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).