N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

C26H21FN6O2 — CID 135198086

IUPACN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H21FN6O2/c1-32-11-20(16-3-7-17(27)8-4-16)23(34)21(12-32)26(35)31-18-9-5-15(6-10-18)19-13-33(2)25-22(19)24(28)29-14-30-25/h3-14H,1-2H3,(H,31,35)(H2,28,29,30)
InChIKeyHPBXBZWZAPICIM-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.97
Rot. Bonds4

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 135198086) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
PubChem CID135198086
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H21FN6O2/c1-32-11-20(16-3-7-17(27)8-4-16)23(34)21(12-32)26(35)31-18-9-5-15(6-10-18)19-13-33(2)25-22(19)24(28)29-14-30-25/h3-14H,1-2H3,(H,31,35)(H2,28,29,30)
InChIKeyHPBXBZWZAPICIM-UHFFFAOYSA-N
XLogP3.97
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (CID 135198086) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is Cn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide?
The InChIKey is HPBXBZWZAPICIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-32-11-20(16-3-7-17(27)8-4-16)23(34)21(12-32)26(35)31-18-9-5-15(6-10-18)19-13-33(2)25-22(19)24(28)29-14-30-25/h3-14H,1-2H3,(H,31,35)(H2,28,29,30).
What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide?
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).