8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide

C26H25N5O4 — CID 122297017

IUPAC8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(Nc4cc(N5CCCC5)nc(C)n4)cc3)c(=O)oc12
InChIInChI=1S/C26H25N5O4/c1-16-27-22(15-23(28-16)31-12-3-4-13-31)29-18-8-10-19(11-9-18)30-25(32)20-14-17-6-5-7-21(34-2)24(17)35-26(20)33/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyLHKSDGJFFVFOOL-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.50
Rot. Bonds6

About 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide

8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 122297017) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
PubChem CID122297017
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(Nc4cc(N5CCCC5)nc(C)n4)cc3)c(=O)oc12
InChIInChI=1S/C26H25N5O4/c1-16-27-22(15-23(28-16)31-12-3-4-13-31)29-18-8-10-19(11-9-18)30-25(32)20-14-17-6-5-7-21(34-2)24(17)35-26(20)33/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyLHKSDGJFFVFOOL-UHFFFAOYSA-N
XLogP4.50
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 46267998
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 122310489
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
8-methoxy-2-oxo-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]chromene-3-carboxamide
CID 122299980
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 46267979
8-methoxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]chromene-3-carboxamide
CID 26458989
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide (CID 122297017) is 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(Nc4cc(N5CCCC5)nc(C)n4)cc3)c(=O)oc12.
What is the InChIKey of 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is LHKSDGJFFVFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-16-27-22(15-23(28-16)31-12-3-4-13-31)29-18-8-10-19(11-9-18)30-25(32)20-14-17-6-5-7-21(34-2)24(17)35-26(20)33/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide?
8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122297017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).