[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C19H16ClF3N6O — CID 86282499

IUPAC[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N6O/c1-9-7-11-14(26-18(24)27-16(11)13-5-6-25-28-13)8-29(9)17(30)10-3-2-4-12(15(10)20)19(21,22)23/h2-6,9H,7-8H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyFMMOCQICRNBZOB-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.71
Rot. Bonds2

About [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 86282499) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID86282499
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N6O/c1-9-7-11-14(26-18(24)27-16(11)13-5-6-25-28-13)8-29(9)17(30)10-3-2-4-12(15(10)20)19(21,22)23/h2-6,9H,7-8H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyFMMOCQICRNBZOB-UHFFFAOYSA-N
XLogP3.71
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 86282499) is [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is CC1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FMMOCQICRNBZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-9-7-11-14(26-18(24)27-16(11)13-5-6-25-28-13)8-29(9)17(30)10-3-2-4-12(15(10)20)19(21,22)23/h2-6,9H,7-8H2,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 436.83 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86282499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).