(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

C23H28ClN5O2 — CID 70980917

IUPAC(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCCC1)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-13-12-20-19(26-21)14-28(17-6-4-3-5-7-17)23(31)29(20)18-10-8-16(24)9-11-18/h8-13,15,17,25H,3-7,14H2,1-2H3,(H,26,27,30)/t15-/m0/s1
InChIKeySSHFXYKIOYSBSX-HNNXBMFYSA-N
MW441.96 g/mol
LogP4.69
Rot. Bonds5

About (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70980917) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70980917
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCCC1)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-13-12-20-19(26-21)14-28(17-6-4-3-5-7-17)23(31)29(20)18-10-8-16(24)9-11-18/h8-13,15,17,25H,3-7,14H2,1-2H3,(H,26,27,30)/t15-/m0/s1
InChIKeySSHFXYKIOYSBSX-HNNXBMFYSA-N
XLogP4.69
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70980917) is (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCCC1)C(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is SSHFXYKIOYSBSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-15(25-2)22(30)27-21-13-12-20-19(26-21)14-28(17-6-4-3-5-7-17)23(31)29(20)18-10-8-16(24)9-11-18/h8-13,15,17,25H,3-7,14H2,1-2H3,(H,26,27,30)/t15-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 441.96 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)-3-cyclohexyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70980917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).