1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

C30H28FN9O2 — CID 166543882

IUPAC1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC12CC2
InChIInChI=1S/C30H28FN9O2/c1-4-25(41)40-12-11-39(15-30(40)9-10-30)24-8-6-21-27(37-24)28(34-16-33-21)36-20-5-7-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(3)17-35-22/h4-8,13-14,16-17H,1,9-12,15H2,2-3H3,(H,33,34,36)
InChIKeyWYUXDMOUOXKKIX-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.66
Rot. Bonds6

About 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (PubChem CID 166543882) has the molecular formula C30H28FN9O2 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
PubChem CID166543882
Molecular FormulaC30H28FN9O2
Molecular Weight565.61 g/mol
Exact Mass565.23
IUPAC Name1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC12CC2
InChIInChI=1S/C30H28FN9O2/c1-4-25(41)40-12-11-39(15-30(40)9-10-30)24-8-6-21-27(37-24)28(34-16-33-21)36-20-5-7-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(3)17-35-22/h4-8,13-14,16-17H,1,9-12,15H2,2-3H3,(H,33,34,36)
InChIKeyWYUXDMOUOXKKIX-UHFFFAOYSA-N
XLogP4.66
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (CID 166543882) is 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC12CC2.
What is the InChIKey of 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?
The InChIKey is WYUXDMOUOXKKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O2/c1-4-25(41)40-12-11-39(15-30(40)9-10-30)24-8-6-21-27(37-24)28(34-16-33-21)36-20-5-7-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(3)17-35-22/h4-8,13-14,16-17H,1,9-12,15H2,2-3H3,(H,33,34,36).
What are the key properties of 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?
1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one has a molecular weight of 565.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 166543882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).