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

C25H25ClN6O — CID 118033991

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H25ClN6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15/h1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32)/t17-,18+/m0/s1
InChIKeyLPBPZOFLORARPR-ZWKOTPCHSA-N
MW460.97 g/mol
LogP5.01
Rot. Bonds5

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

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 118033991) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID118033991
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H25ClN6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15/h1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32)/t17-,18+/m0/s1
InChIKeyLPBPZOFLORARPR-ZWKOTPCHSA-N
XLogP5.01
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 118033991) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is LPBPZOFLORARPR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15/h1-2,6-11,13-14,17-18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32)/t17-,18+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 460.97 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 118033991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).