3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one

C17H16Cl2N10O — CID 118575288

IUPAC3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc(N)[nH]n1
InChIInChI=1S/C17H16Cl2N10O/c1-6(23-14-12(19)13(21)25-17(22)26-14)15-24-8-4-2-3-7(18)11(8)16(30)29(15)10-5-9(20)27-28-10/h2-6H,1H3,(H3,20,27,28)(H5,21,22,23,25,26)/t6-/m0/s1
InChIKeyDJJWYUKSJKERPZ-LURJTMIESA-N
MW447.29 g/mol
LogP2.13
Rot. Bonds4

About 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one

3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one (PubChem CID 118575288) has the molecular formula C17H16Cl2N10O and a molecular weight of 447.29 g/mol. Its IUPAC name is 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
PubChem CID118575288
Molecular FormulaC17H16Cl2N10O
Molecular Weight447.29 g/mol
Exact Mass446.09
IUPAC Name3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc(N)[nH]n1
InChIInChI=1S/C17H16Cl2N10O/c1-6(23-14-12(19)13(21)25-17(22)26-14)15-24-8-4-2-3-7(18)11(8)16(30)29(15)10-5-9(20)27-28-10/h2-6H,1H3,(H3,20,27,28)(H5,21,22,23,25,26)/t6-/m0/s1
InChIKeyDJJWYUKSJKERPZ-LURJTMIESA-N
XLogP2.13
TPSA179.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
CID 118574347
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
CID 118574265
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
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
5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 175527784
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
CID 166785311
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234952

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The IUPAC name of 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) is 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The canonical SMILES for 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one is C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc(N)[nH]n1.
What is the InChIKey of 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
The InChIKey is DJJWYUKSJKERPZ-LURJTMIESA-N. The full InChI is InChI=1S/C17H16Cl2N10O/c1-6(23-14-12(19)13(21)25-17(22)26-14)15-24-8-4-2-3-7(18)11(8)16(30)29(15)10-5-9(20)27-28-10/h2-6H,1H3,(H3,20,27,28)(H5,21,22,23,25,26)/t6-/m0/s1.
What are the key properties of 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one?
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one has a molecular weight of 447.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one is sourced from PubChem (CID 118575288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).