[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone

C27H27N7O2 — CID 52918012

IUPAC[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIInChI=1S/C27H27N7O2/c1-36-23-8-6-19(7-9-23)21-14-28-26(29-15-21)33-12-13-34(25-5-3-2-4-24(25)33)27(35)32-11-10-20(18-32)22-16-30-31-17-22/h2-9,14-17,20H,10-13,18H2,1H3,(H,30,31)
InChIKeyRHSTYEXBNNRSAD-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.44
Rot. Bonds4

About [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone

[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 52918012) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID52918012
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIInChI=1S/C27H27N7O2/c1-36-23-8-6-19(7-9-23)21-14-28-26(29-15-21)33-12-13-34(25-5-3-2-4-24(25)33)27(35)32-11-10-20(18-32)22-16-30-31-17-22/h2-9,14-17,20H,10-13,18H2,1H3,(H,30,31)
InChIKeyRHSTYEXBNNRSAD-UHFFFAOYSA-N
XLogP4.44
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
CID 155674842
4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135439792
1-[4-[4-[[9-(4-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602846
1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707952
1-[4-[4-[[9-(3-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68059790
(3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
CID 162679121
N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46098805
N-(2-methoxyphenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46098806
N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46098868
4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 46098870
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyridin-2-ylpyrimidin-2-amine
CID 74249694
N-[4-(difluoromethoxy)phenyl]-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 132462625

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 52918012) is [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone is COc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHSTYEXBNNRSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-36-23-8-6-19(7-9-23)21-14-28-26(29-15-21)33-12-13-34(25-5-3-2-4-24(25)33)27(35)32-11-10-20(18-32)22-16-30-31-17-22/h2-9,14-17,20H,10-13,18H2,1H3,(H,30,31).
What are the key properties of [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxalin-1-yl]-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 52918012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).