7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C25H23F3N10O — CID 140734964

IUPAC7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3ccc(OCC(C)(C)n4cnnn4)cn3)C2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N10O/c1-24(2,38-15-33-35-36-38)13-39-17-5-7-22(30-11-17)34-23-18-8-9-37(12-21(18)31-14-32-23)16-4-6-20(29-3)19(10-16)25(26,27)28/h4-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H,30,31,32,34)
InChIKeyNJARDGOVNWWAOE-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.55
Rot. Bonds7

About 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 140734964) has the molecular formula C25H23F3N10O and a molecular weight of 536.52 g/mol. Its IUPAC name is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID140734964
Molecular FormulaC25H23F3N10O
Molecular Weight536.52 g/mol
Exact Mass536.20
IUPAC Name7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3ccc(OCC(C)(C)n4cnnn4)cn3)C2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N10O/c1-24(2,38-15-33-35-36-38)13-39-17-5-7-22(30-11-17)34-23-18-8-9-37(12-21(18)31-14-32-23)16-4-6-20(29-3)19(10-16)25(26,27)28/h4-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H,30,31,32,34)
InChIKeyNJARDGOVNWWAOE-UHFFFAOYSA-N
XLogP4.55
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 140734964) is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is [C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3ccc(OCC(C)(C)n4cnnn4)cn3)C2)cc1C(F)(F)F.
What is the InChIKey of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is NJARDGOVNWWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N10O/c1-24(2,38-15-33-35-36-38)13-39-17-5-7-22(30-11-17)34-23-18-8-9-37(12-21(18)31-14-32-23)16-4-6-20(29-3)19(10-16)25(26,27)28/h4-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H,30,31,32,34).
What are the key properties of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 536.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-N-[5-[2-methyl-2-(tetrazol-1-yl)propoxy]-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 140734964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).