N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide

C24H21N5O3 — CID 136953960

IUPACN-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
SMILESCN(c1ccc(NC(=O)C2CC2)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C24H21N5O3/c1-29(17-6-4-16(5-7-17)26-22(30)15-2-3-15)18-8-10-19(11-9-18)32-24-27-21-14-25-13-12-20(21)23(31)28-24/h4-15H,2-3H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyMMNXSSKEXGXDGK-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide

N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide (PubChem CID 136953960) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
PubChem CID136953960
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC NameN-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
SMILESCN(c1ccc(NC(=O)C2CC2)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C24H21N5O3/c1-29(17-6-4-16(5-7-17)26-22(30)15-2-3-15)18-8-10-19(11-9-18)32-24-27-21-14-25-13-12-20(21)23(31)28-24/h4-15H,2-3H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyMMNXSSKEXGXDGK-UHFFFAOYSA-N
XLogP4.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953427
2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953263
N-(4-pyridin-4-yloxyphenyl)cyclobutanecarboxamide
CID 49363610
N-(4-pyridin-3-yloxyphenyl)cyclopentanecarboxamide
CID 154837757
2-[1-(cyclopropylmethyl)indazol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953353
2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953408
N-(2-methoxy-3H-benzimidazol-5-yl)cyclopropanecarboxamide
CID 166218130
(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644282
N-[4-[1-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 136580210
3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
CID 137117920
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide (CID 136953960) is N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide is CN(c1ccc(NC(=O)C2CC2)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide?
The InChIKey is MMNXSSKEXGXDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-29(17-6-4-16(5-7-17)26-22(30)15-2-3-15)18-8-10-19(11-9-18)32-24-27-21-14-25-13-12-20(21)23(31)28-24/h4-15H,2-3H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide?
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide has a molecular weight of 427.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 136953960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).