N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide

C31H30N6O3 — CID 135198107

IUPACN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C31H30N6O3/c1-36-16-24(27-29(32)33-19-34-30(27)36)22-7-9-23(10-8-22)35-31(39)26-18-37(15-20-11-13-40-14-12-20)17-25(28(26)38)21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3,(H,35,39)(H2,32,33,34)
InChIKeySXBRUEVGWHKYKR-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.73
Rot. Bonds6

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide (PubChem CID 135198107) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
PubChem CID135198107
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C31H30N6O3/c1-36-16-24(27-29(32)33-19-34-30(27)36)22-7-9-23(10-8-22)35-31(39)26-18-37(15-20-11-13-40-14-12-20)17-25(28(26)38)21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3,(H,35,39)(H2,32,33,34)
InChIKeySXBRUEVGWHKYKR-UHFFFAOYSA-N
XLogP4.73
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide?
The IUPAC name of 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) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccccc4)c3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide?
The InChIKey is SXBRUEVGWHKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-36-16-24(27-29(32)33-19-34-30(27)36)22-7-9-23(10-8-22)35-31(39)26-18-37(15-20-11-13-40-14-12-20)17-25(28(26)38)21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3,(H,35,39)(H2,32,33,34).
What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide?
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.73, 6 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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide is sourced from PubChem (CID 135198107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).