3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one

C20H24Cl2N8O — CID 118578345

IUPAC3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2[C@H]2CCCNCC2)n1
InChIInChI=1S/C20H24Cl2N8O/c21-12-4-1-5-13-15(12)19(31)30(11-3-2-8-25-9-6-11)14(27-13)7-10-26-18-16(22)17(23)28-20(24)29-18/h1,4-5,11,25H,2-3,6-10H2,(H5,23,24,26,28,29)/t11-/m0/s1
InChIKeyJRRCDMYWBRQOJE-NSHDSACASA-N
MW463.37 g/mol
LogP2.63
Rot. Bonds5

About 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one

3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one (PubChem CID 118578345) has the molecular formula C20H24Cl2N8O and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
PubChem CID118578345
Molecular FormulaC20H24Cl2N8O
Molecular Weight463.37 g/mol
Exact Mass462.15
IUPAC Name3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2[C@H]2CCCNCC2)n1
InChIInChI=1S/C20H24Cl2N8O/c21-12-4-1-5-13-15(12)19(31)30(11-3-2-8-25-9-6-11)14(27-13)7-10-26-18-16(22)17(23)28-20(24)29-18/h1,4-5,11,25H,2-3,6-10H2,(H5,23,24,26,28,29)/t11-/m0/s1
InChIKeyJRRCDMYWBRQOJE-NSHDSACASA-N
XLogP2.63
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The IUPAC name of 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one (CID 118578345) is 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one is Nc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2[C@H]2CCCNCC2)n1.
What is the InChIKey of 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The InChIKey is JRRCDMYWBRQOJE-NSHDSACASA-N. The full InChI is InChI=1S/C20H24Cl2N8O/c21-12-4-1-5-13-15(12)19(31)30(11-3-2-8-25-9-6-11)14(27-13)7-10-26-18-16(22)17(23)28-20(24)29-18/h1,4-5,11,25H,2-3,6-10H2,(H5,23,24,26,28,29)/t11-/m0/s1.
What are the key properties of 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one has a molecular weight of 463.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one is sourced from PubChem (CID 118578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).