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

C20H17ClF3N9O — CID 118575783

IUPAC2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2ccn[nH]2)C2CC2)n1
InChIInChI=1S/C20H17ClF3N9O/c21-13-15(25)30-19(26)31-16(13)29-14(8-4-5-8)17-28-10-3-1-2-9(20(22,23)24)12(10)18(34)33(17)11-6-7-27-32-11/h1-3,6-8,14H,4-5H2,(H,27,32)(H5,25,26,29,30,31)/t14-/m0/s1
InChIKeyWHAQECBCXPYWLA-AWEZNQCLSA-N
MW491.87 g/mol
LogP3.30
Rot. Bonds5

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

2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 118575783) has the molecular formula C20H17ClF3N9O and a molecular weight of 491.87 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
PubChem CID118575783
Molecular FormulaC20H17ClF3N9O
Molecular Weight491.87 g/mol
Exact Mass491.12
IUPAC Name2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2ccn[nH]2)C2CC2)n1
InChIInChI=1S/C20H17ClF3N9O/c21-13-15(25)30-19(26)31-16(13)29-14(8-4-5-8)17-28-10-3-1-2-9(20(22,23)24)12(10)18(34)33(17)11-6-7-27-32-11/h1-3,6-8,14H,4-5H2,(H,27,32)(H5,25,26,29,30,31)/t14-/m0/s1
InChIKeyWHAQECBCXPYWLA-AWEZNQCLSA-N
XLogP3.30
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one (CID 118575783) is 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one is Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2ccn[nH]2)C2CC2)n1.
What is the InChIKey of 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is WHAQECBCXPYWLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClF3N9O/c21-13-15(25)30-19(26)31-16(13)29-14(8-4-5-8)17-28-10-3-1-2-9(20(22,23)24)12(10)18(34)33(17)11-6-7-27-32-11/h1-3,6-8,14H,4-5H2,(H,27,32)(H5,25,26,29,30,31)/t14-/m0/s1.
What are the key properties of 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one?
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 491.87 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118575783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).