8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one

C20H18Cl2FN9O — CID 118575629

IUPAC8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one
SMILESCc1[nH]ncc1-n1c(C(Nc2nc(N)nc(N)c2Cl)C2CC2)nc2c(Cl)cc(F)cc2c1=O
InChIInChI=1S/C20H18Cl2FN9O/c1-7-12(6-26-31-7)32-18(28-15-10(19(32)33)4-9(23)5-11(15)21)14(8-2-3-8)27-17-13(22)16(24)29-20(25)30-17/h4-6,8,14H,2-3H2,1H3,(H,26,31)(H5,24,25,27,29,30)
InChIKeyCSTCMDFITAXFFK-UHFFFAOYSA-N
MW490.33 g/mol
LogP3.38
Rot. Bonds5

About 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one

8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 118575629) has the molecular formula C20H18Cl2FN9O and a molecular weight of 490.33 g/mol. Its IUPAC name is 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID118575629
Molecular FormulaC20H18Cl2FN9O
Molecular Weight490.33 g/mol
Exact Mass489.10
IUPAC Name8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one
SMILESCc1[nH]ncc1-n1c(C(Nc2nc(N)nc(N)c2Cl)C2CC2)nc2c(Cl)cc(F)cc2c1=O
InChIInChI=1S/C20H18Cl2FN9O/c1-7-12(6-26-31-7)32-18(28-15-10(19(32)33)4-9(23)5-11(15)21)14(8-2-3-8)27-17-13(22)16(24)29-20(25)30-17/h4-6,8,14H,2-3H2,1H3,(H,26,31)(H5,24,25,27,29,30)
InChIKeyCSTCMDFITAXFFK-UHFFFAOYSA-N
XLogP3.38
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-imidazol-5-yl)quinazolin-4-one
CID 118575817
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575899
2-[1-[[2-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575783
3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575781
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118575462
2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 118575795
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-3-[(3-hydroxycyclobutyl)methyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 144977745
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one (CID 118575629) is 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one is Cc1[nH]ncc1-n1c(C(Nc2nc(N)nc(N)c2Cl)C2CC2)nc2c(Cl)cc(F)cc2c1=O.
What is the InChIKey of 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is CSTCMDFITAXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN9O/c1-7-12(6-26-31-7)32-18(28-15-10(19(32)33)4-9(23)5-11(15)21)14(8-2-3-8)27-17-13(22)16(24)29-20(25)30-17/h4-6,8,14H,2-3H2,1H3,(H,26,31)(H5,24,25,27,29,30).
What are the key properties of 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one?
8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 490.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 118575629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).