3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine

C27H28F2N6O2S — CID 166650974

IUPAC3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine
SMILESC/C=C/C=C(\C=N\C)c1cnc2c(c1)nc(N)n2Cc1ccc(OCc2csc(C(C)(F)F)n2)c(OC)c1
InChIInChI=1S/C27H28F2N6O2S/c1-5-6-7-18(12-31-3)19-11-21-24(32-13-19)35(26(30)34-21)14-17-8-9-22(23(10-17)36-4)37-15-20-16-38-25(33-20)27(2,28)29/h5-13,16H,14-15H2,1-4H3,(H2,30,34)/b6-5+,18-7+,31-12+
InChIKeyZVQKJHSKNAJLQC-XUVRUIKASA-N
MW538.62 g/mol
LogP5.88
Rot. Bonds10

About 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine

3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine (PubChem CID 166650974) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine
PubChem CID166650974
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine
SMILESC/C=C/C=C(\C=N\C)c1cnc2c(c1)nc(N)n2Cc1ccc(OCc2csc(C(C)(F)F)n2)c(OC)c1
InChIInChI=1S/C27H28F2N6O2S/c1-5-6-7-18(12-31-3)19-11-21-24(32-13-19)35(26(30)34-21)14-17-8-9-22(23(10-17)36-4)37-15-20-16-38-25(33-20)27(2,28)29/h5-13,16H,14-15H2,1-4H3,(H2,30,34)/b6-5+,18-7+,31-12+
InChIKeyZVQKJHSKNAJLQC-XUVRUIKASA-N
XLogP5.88
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine (CID 166650974) is 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine is C/C=C/C=C(\C=N\C)c1cnc2c(c1)nc(N)n2Cc1ccc(OCc2csc(C(C)(F)F)n2)c(OC)c1.
What is the InChIKey of 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine?
The InChIKey is ZVQKJHSKNAJLQC-XUVRUIKASA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-5-6-7-18(12-31-3)19-11-21-24(32-13-19)35(26(30)34-21)14-17-8-9-22(23(10-17)36-4)37-15-20-16-38-25(33-20)27(2,28)29/h5-13,16H,14-15H2,1-4H3,(H2,30,34)/b6-5+,18-7+,31-12+.
What are the key properties of 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine?
3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine has a molecular weight of 538.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-6-[(2Z,4E)-1-methyliminohexa-2,4-dien-2-yl]imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 166650974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).