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

C30H30FN9O2 — CID 166543791

IUPAC1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC1(C)C
InChIInChI=1S/C30H30FN9O2/c1-6-25(41)40-12-11-39(15-30(40,3)4)24-10-8-21-27(37-24)28(34-16-33-21)36-20-7-9-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(5)17-35-22/h6-10,13-14,16-17H,1,11-12,15H2,2-5H3,(H,33,34,36)
InChIKeyRZQDCRBSBCBTKJ-UHFFFAOYSA-N
MW567.63 g/mol
LogP4.90
Rot. Bonds6

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

1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166543791) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166543791
Molecular FormulaC30H30FN9O2
Molecular Weight567.63 g/mol
Exact Mass567.25
IUPAC Name1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC1(C)C
InChIInChI=1S/C30H30FN9O2/c1-6-25(41)40-12-11-39(15-30(40,3)4)24-10-8-21-27(37-24)28(34-16-33-21)36-20-7-9-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(5)17-35-22/h6-10,13-14,16-17H,1,11-12,15H2,2-5H3,(H,33,34,36)
InChIKeyRZQDCRBSBCBTKJ-UHFFFAOYSA-N
XLogP4.90
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 166543791) is 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n2)CC1(C)C.
What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RZQDCRBSBCBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-6-25(41)40-12-11-39(15-30(40,3)4)24-10-8-21-27(37-24)28(34-16-33-21)36-20-7-9-23(18(2)26(20)31)42-19-13-22-29(32-14-19)38(5)17-35-22/h6-10,13-14,16-17H,1,11-12,15H2,2-5H3,(H,33,34,36).
What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 567.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).