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

C18H17ClFN9O — CID 118575781

IUPAC2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCCC(Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H17ClFN9O/c1-2-10(24-15-13(19)14(21)26-18(22)27-15)16-25-11-4-3-8(20)7-9(11)17(30)29(16)12-5-6-23-28-12/h3-7,10H,2H2,1H3,(H,23,28)(H5,21,22,24,26,27)
InChIKeyJFJWJQDSQFMYHL-UHFFFAOYSA-N
MW429.85 g/mol
LogP2.42
Rot. Bonds5

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

2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575781) has the molecular formula C18H17ClFN9O and a molecular weight of 429.85 g/mol. Its IUPAC name is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575781
Molecular FormulaC18H17ClFN9O
Molecular Weight429.85 g/mol
Exact Mass429.12
IUPAC Name2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCCC(Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H17ClFN9O/c1-2-10(24-15-13(19)14(21)26-18(22)27-15)16-25-11-4-3-8(20)7-9(11)17(30)29(16)12-5-6-23-28-12/h3-7,10H,2H2,1H3,(H,23,28)(H5,21,22,24,26,27)
InChIKeyJFJWJQDSQFMYHL-UHFFFAOYSA-N
XLogP2.42
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575781) is 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is CCC(Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is JFJWJQDSQFMYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN9O/c1-2-10(24-15-13(19)14(21)26-18(22)27-15)16-25-11-4-3-8(20)7-9(11)17(30)29(16)12-5-6-23-28-12/h3-7,10H,2H2,1H3,(H,23,28)(H5,21,22,24,26,27).
What are the key properties of 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 429.85 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).