9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C27H25F3N8O2 — CID 71572935

IUPAC9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCN1Cc2cnc3ccc(-c4cnc(CO)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H25F3N8O2/c1-36-14-17-13-32-21-4-3-20(16-11-33-23(15-39)34-12-16)35-24(21)25(17)38(26(36)40)18-2-5-22(19(10-18)27(28,29)30)37-8-6-31-7-9-37/h2-5,10-13,31,39H,6-9,14-15H2,1H3
InChIKeyPYSBFPXJIYQSSE-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.71
Rot. Bonds4

About 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71572935) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID71572935
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCN1Cc2cnc3ccc(-c4cnc(CO)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H25F3N8O2/c1-36-14-17-13-32-21-4-3-20(16-11-33-23(15-39)34-12-16)35-24(21)25(17)38(26(36)40)18-2-5-22(19(10-18)27(28,29)30)37-8-6-31-7-9-37/h2-5,10-13,31,39H,6-9,14-15H2,1H3
InChIKeyPYSBFPXJIYQSSE-UHFFFAOYSA-N
XLogP3.71
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71572935) is 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CN1Cc2cnc3ccc(-c4cnc(CO)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is PYSBFPXJIYQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-36-14-17-13-32-21-4-3-20(16-11-33-23(15-39)34-12-16)35-24(21)25(17)38(26(36)40)18-2-5-22(19(10-18)27(28,29)30)37-8-6-31-7-9-37/h2-5,10-13,31,39H,6-9,14-15H2,1H3.
What are the key properties of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 550.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71572935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).