N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide

C23H24N6O2 — CID 58015898

IUPACN-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3ccc(NC(=O)c4ccncc4)cc3)nc21
InChIInChI=1S/C23H24N6O2/c1-3-19(4-2)29-20(30)13-16-14-25-23(28-21(16)29)27-18-7-5-17(6-8-18)26-22(31)15-9-11-24-12-10-15/h5-12,14,19H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28)
InChIKeyHMZXOWSPSOMSHC-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.95
Rot. Bonds7

About N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide

N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide (PubChem CID 58015898) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
PubChem CID58015898
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3ccc(NC(=O)c4ccncc4)cc3)nc21
InChIInChI=1S/C23H24N6O2/c1-3-19(4-2)29-20(30)13-16-14-25-23(28-21(16)29)27-18-7-5-17(6-8-18)26-22(31)15-9-11-24-12-10-15/h5-12,14,19H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28)
InChIKeyHMZXOWSPSOMSHC-UHFFFAOYSA-N
XLogP3.95
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide (CID 58015898) is N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(NC(=O)c4ccncc4)cc3)nc21.
What is the InChIKey of N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The InChIKey is HMZXOWSPSOMSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-3-19(4-2)29-20(30)13-16-14-25-23(28-21(16)29)27-18-7-5-17(6-8-18)26-22(31)15-9-11-24-12-10-15/h5-12,14,19H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28).
What are the key properties of N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 58015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).