3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide

C27H28F2N6O2 — CID 145468692

IUPAC3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide
SMILESC=C/C(NC(=O)c1nc(-c2c(F)ccc(OCCC)c2F)ccc1N)=C(\C=C/C)c1cc(N)nc(C)n1
InChIInChI=1S/C27H28F2N6O2/c1-5-8-16(21-14-23(31)33-15(4)32-21)19(7-3)35-27(36)26-18(30)10-11-20(34-26)24-17(28)9-12-22(25(24)29)37-13-6-2/h5,7-12,14H,3,6,13,30H2,1-2,4H3,(H,35,36)(H2,31,32,33)/b8-5-,19-16-
InChIKeyLEXSLMPLKUGAPQ-YBVABGLXSA-N
MW506.56 g/mol
LogP4.98
Rot. Bonds9

About 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide

3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide (PubChem CID 145468692) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide
PubChem CID145468692
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide
SMILESC=C/C(NC(=O)c1nc(-c2c(F)ccc(OCCC)c2F)ccc1N)=C(\C=C/C)c1cc(N)nc(C)n1
InChIInChI=1S/C27H28F2N6O2/c1-5-8-16(21-14-23(31)33-15(4)32-21)19(7-3)35-27(36)26-18(30)10-11-20(34-26)24-17(28)9-12-22(25(24)29)37-13-6-2/h5,7-12,14H,3,6,13,30H2,1-2,4H3,(H,35,36)(H2,31,32,33)/b8-5-,19-16-
InChIKeyLEXSLMPLKUGAPQ-YBVABGLXSA-N
XLogP4.98
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide with MolForge

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Related Compounds

6-cyclopropyl-N-[4-methoxy-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548303
6-cyclopropyl-N-[4-(2-methoxyethoxy)-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548350
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
2-(2-ethoxyphenyl)-9-(3-methylphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 3237332
2-(2-ethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 3245299
N-{2,4-bis[(4-ethoxyphenyl)amino]-6-methylpyrimidin-5-yl}-3-fluorobenzamide
CID 15990250
N-{2,4-bis[(4-ethoxyphenyl)amino]-6-methylpyrimidin-5-yl}-4-methylbenzamide
CID 15990297
6-[(1-Amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283597
US10138212, Example 66
CID 122444958
2-(2-ethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310561
2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310589

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide (CID 145468692) is 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide is C=C/C(NC(=O)c1nc(-c2c(F)ccc(OCCC)c2F)ccc1N)=C(\C=C/C)c1cc(N)nc(C)n1.
What is the InChIKey of 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide?
The InChIKey is LEXSLMPLKUGAPQ-YBVABGLXSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-5-8-16(21-14-23(31)33-15(4)32-21)19(7-3)35-27(36)26-18(30)10-11-20(34-26)24-17(28)9-12-22(25(24)29)37-13-6-2/h5,7-12,14H,3,6,13,30H2,1-2,4H3,(H,35,36)(H2,31,32,33)/b8-5-,19-16-.
What are the key properties of 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide?
3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 145468692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).