5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one

C20H17ClFN7O — CID 90235769

IUPAC5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17ClFN7O/c1-10(25-17-15(22)16(23)27-20(24)28-17)18-26-13-9-5-8-12(21)14(13)19(30)29(18)11-6-3-2-4-7-11/h2-10H,1H3,(H5,23,24,25,27,28)/t10-/m0/s1
InChIKeyPLTPTDYAOAJUNX-JTQLQIEISA-N
MW425.86 g/mol
LogP3.31
Rot. Bonds4

About 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one

5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one (PubChem CID 90235769) has the molecular formula C20H17ClFN7O and a molecular weight of 425.86 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
PubChem CID90235769
Molecular FormulaC20H17ClFN7O
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17ClFN7O/c1-10(25-17-15(22)16(23)27-20(24)28-17)18-26-13-9-5-8-12(21)14(13)19(30)29(18)11-6-3-2-4-7-11/h2-10H,1H3,(H5,23,24,25,27,28)/t10-/m0/s1
InChIKeyPLTPTDYAOAJUNX-JTQLQIEISA-N
XLogP3.31
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-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

Related Compounds

3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
CID 166785311
5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137083401
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
CID 118493650
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one (CID 90235769) is 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one is C[C@H](Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The InChIKey is PLTPTDYAOAJUNX-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17ClFN7O/c1-10(25-17-15(22)16(23)27-20(24)28-17)18-26-13-9-5-8-12(21)14(13)19(30)29(18)11-6-3-2-4-7-11/h2-10H,1H3,(H5,23,24,25,27,28)/t10-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 425.86 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 90235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).