(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

C30H26FN7O2 — CID 167539799

IUPAC(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
SMILESC/C=C(\F)C(=O)N1CC=C(c2ccc3ncnc(Cc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
InChIInChI=1S/C30H26FN7O2/c1-3-23(31)30(39)37-11-8-21(9-12-37)24-5-6-25-29(36-24)26(33-17-32-25)15-20-4-7-27(19(2)14-20)40-22-10-13-38-28(16-22)34-18-35-38/h3-8,10,13-14,16-18H,9,11-12,15H2,1-2H3/b23-3-
InChIKeyKUMQBDJLCBMTSB-LNQJRUQSSA-N
MW535.58 g/mol
LogP5.25
Rot. Bonds6

About (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 167539799) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
PubChem CID167539799
Molecular FormulaC30H26FN7O2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC Name(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
SMILESC/C=C(\F)C(=O)N1CC=C(c2ccc3ncnc(Cc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
InChIInChI=1S/C30H26FN7O2/c1-3-23(31)30(39)37-11-8-21(9-12-37)24-5-6-25-29(36-24)26(33-17-32-25)15-20-4-7-27(19(2)14-20)40-22-10-13-38-28(16-22)34-18-35-38/h3-8,10,13-14,16-18H,9,11-12,15H2,1-2H3/b23-3-
InChIKeyKUMQBDJLCBMTSB-LNQJRUQSSA-N
XLogP5.25
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (CID 167539799) is (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is C/C=C(\F)C(=O)N1CC=C(c2ccc3ncnc(Cc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1.
What is the InChIKey of (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The InChIKey is KUMQBDJLCBMTSB-LNQJRUQSSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-3-23(31)30(39)37-11-8-21(9-12-37)24-5-6-25-29(36-24)26(33-17-32-25)15-20-4-7-27(19(2)14-20)40-22-10-13-38-28(16-22)34-18-35-38/h3-8,10,13-14,16-18H,9,11-12,15H2,1-2H3/b23-3-.
What are the key properties of (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
(Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 535.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-1-[4-[4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]methyl]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167539799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).