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

C22H23ClN6O — CID 118034031

IUPAC4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C22H23ClN6O/c23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14/h2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29)/t17-,18+/m0/s1
InChIKeyCDRVASIYWVWJCA-ZWKOTPCHSA-N
MW422.92 g/mol
LogP3.93
Rot. Bonds5

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

4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide (PubChem CID 118034031) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
PubChem CID118034031
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C22H23ClN6O/c23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14/h2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29)/t17-,18+/m0/s1
InChIKeyCDRVASIYWVWJCA-ZWKOTPCHSA-N
XLogP3.93
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.93
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-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide (CID 118034031) is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide is Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide?
The InChIKey is CDRVASIYWVWJCA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14/h2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29)/t17-,18+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide?
4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 3.93, 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-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide is sourced from PubChem (CID 118034031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).