8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

C20H17F3N6O2 — CID 170215002

IUPAC8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(C[C@H](O)C(F)(F)F)cnc3c(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C20H17F3N6O2/c1-11-3-4-12(6-24-11)15-5-14-18(17(27-15)13-7-26-28(2)8-13)25-10-29(19(14)31)9-16(30)20(21,22)23/h3-8,10,16,30H,9H2,1-2H3/t16-/m0/s1
InChIKeyOUUUBWAXJNQTEA-INIZCTEOSA-N
MW430.39 g/mol
LogP2.49
Rot. Bonds4

About 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170215002) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID170215002
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(C[C@H](O)C(F)(F)F)cnc3c(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C20H17F3N6O2/c1-11-3-4-12(6-24-11)15-5-14-18(17(27-15)13-7-26-28(2)8-13)25-10-29(19(14)31)9-16(30)20(21,22)23/h3-8,10,16,30H,9H2,1-2H3/t16-/m0/s1
InChIKeyOUUUBWAXJNQTEA-INIZCTEOSA-N
XLogP2.49
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (CID 170215002) is 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2cc3c(=O)n(C[C@H](O)C(F)(F)F)cnc3c(-c3cnn(C)c3)n2)cn1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OUUUBWAXJNQTEA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-11-3-4-12(6-24-11)15-5-14-18(17(27-15)13-7-26-28(2)8-13)25-10-29(19(14)31)9-16(30)20(21,22)23/h3-8,10,16,30H,9H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 430.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170215002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).