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

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Launch Full Analysis

Related Compounds

5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
5-chloro-2-ethyl-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 144977778
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572470
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
CID 118578140
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
2-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 71226905
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391
3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 139556639

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).