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

C18H16Cl2FN9O — CID 118575893

IUPAC8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H16Cl2FN9O/c1-2-10(25-15-12(20)14(22)27-18(23)28-15)16-26-13-8(5-7(21)6-9(13)19)17(31)30(16)11-3-4-24-29-11/h3-6,10H,2H2,1H3,(H,24,29)(H5,22,23,25,27,28)/t10-/m0/s1
InChIKeyKHWXHEPHEFIUGO-JTQLQIEISA-N
MW464.29 g/mol
LogP3.07
Rot. Bonds5

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

8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575893) has the molecular formula C18H16Cl2FN9O and a molecular weight of 464.29 g/mol. Its IUPAC name is 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575893
Molecular FormulaC18H16Cl2FN9O
Molecular Weight464.29 g/mol
Exact Mass463.08
IUPAC Name8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H16Cl2FN9O/c1-2-10(25-15-12(20)14(22)27-18(23)28-15)16-26-13-8(5-7(21)6-9(13)19)17(31)30(16)11-3-4-24-29-11/h3-6,10H,2H2,1H3,(H,24,29)(H5,22,23,25,27,28)/t10-/m0/s1
InChIKeyKHWXHEPHEFIUGO-JTQLQIEISA-N
XLogP3.07
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.29
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575893) is 8-chloro-2-[(1S)-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 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is KHWXHEPHEFIUGO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl2FN9O/c1-2-10(25-15-12(20)14(22)27-18(23)28-15)16-26-13-8(5-7(21)6-9(13)19)17(31)30(16)11-3-4-24-29-11/h3-6,10H,2H2,1H3,(H,24,29)(H5,22,23,25,27,28)/t10-/m0/s1.
What are the key properties of 8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
8-chloro-2-[(1S)-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 464.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(1S)-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 118575893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).