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

C33H33FN6O3 — CID 135198240

IUPACN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C33H33FN6O3/c1-2-13-40-19-26(29-31(35)36-20-37-32(29)40)22-5-9-25(10-6-22)38-33(42)28-18-39(16-21-11-14-43-15-12-21)17-27(30(28)41)23-3-7-24(34)8-4-23/h3-10,17-21H,2,11-16H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyAHTUGEFRTOJHHF-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.74
Rot. Bonds8

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

N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198240) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID135198240
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC NameN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C33H33FN6O3/c1-2-13-40-19-26(29-31(35)36-20-37-32(29)40)22-5-9-25(10-6-22)38-33(42)28-18-39(16-21-11-14-43-15-12-21)17-27(30(28)41)23-3-7-24(34)8-4-23/h3-10,17-21H,2,11-16H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyAHTUGEFRTOJHHF-UHFFFAOYSA-N
XLogP5.74
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
Axl-IN-8
CID 135198081
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198085
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198087
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-chlorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198106
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
CID 135198107
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
CID 135198112
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(2,4-difluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198155
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198163
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 135198201
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198273
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 164619777

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198240) is N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is AHTUGEFRTOJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-2-13-40-19-26(29-31(35)36-20-37-32(29)40)22-5-9-25(10-6-22)38-33(42)28-18-39(16-21-11-14-43-15-12-21)17-27(30(28)41)23-3-7-24(34)8-4-23/h3-10,17-21H,2,11-16H2,1H3,(H,38,42)(H2,35,36,37).
What are the key properties of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).