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

C26H27ClN6O — CID 121291095

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(N)cc4)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C26H27ClN6O/c1-33-15-21(20-7-2-3-8-23(20)33)24-22(27)14-29-26(32-24)31-19-6-4-5-18(13-19)30-25(34)16-9-11-17(28)12-10-16/h2-3,7-12,14-15,18-19H,4-6,13,28H2,1H3,(H,30,34)(H,29,31,32)/t18-,19+/m0/s1
InChIKeyDBJVYRJDPILHSX-RBUKOAKNSA-N
MW475.00 g/mol
LogP5.02
Rot. Bonds5

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

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 121291095) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID121291095
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(N)cc4)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C26H27ClN6O/c1-33-15-21(20-7-2-3-8-23(20)33)24-22(27)14-29-26(32-24)31-19-6-4-5-18(13-19)30-25(34)16-9-11-17(28)12-10-16/h2-3,7-12,14-15,18-19H,4-6,13,28H2,1H3,(H,30,34)(H,29,31,32)/t18-,19+/m0/s1
InChIKeyDBJVYRJDPILHSX-RBUKOAKNSA-N
XLogP5.02
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 121291095) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is Cn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(N)cc4)C3)ncc2Cl)c2ccccc21.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is DBJVYRJDPILHSX-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H27ClN6O/c1-33-15-21(20-7-2-3-8-23(20)33)24-22(27)14-29-26(32-24)31-19-6-4-5-18(13-19)30-25(34)16-9-11-17(28)12-10-16/h2-3,7-12,14-15,18-19H,4-6,13,28H2,1H3,(H,30,34)(H,29,31,32)/t18-,19+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 475.00 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 121291095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).