2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C22H22N6O2 — CID 137128040

IUPAC2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C22H22N6O2/c1-14-18(13-24-28(14)22-25-19-17(7-10-23-19)20(29)26-22)21(30)27-11-8-16(9-12-27)15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,23,25,26,29)
InChIKeyKAFWYCAFLXHUPE-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.77
Rot. Bonds3

About 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128040) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128040
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C22H22N6O2/c1-14-18(13-24-28(14)22-25-19-17(7-10-23-19)20(29)26-22)21(30)27-11-8-16(9-12-27)15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,23,25,26,29)
InChIKeyKAFWYCAFLXHUPE-UHFFFAOYSA-N
XLogP2.77
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-Amino-2,4-Dimethylpyridin-3-Yl)methyl]-1-({4-[(1h-Pyrazol-1-Yl)methyl]phenyl}methyl)-1h-Pyrazole-4-Carboxamide
CID 58081298
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
(6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480563
(6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480564
8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753211
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
6-[2-((E)-Styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135441367
2-Amino-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524106
Pyrrolo-pyrimidone, 18
CID 135524108
Pyrrolo-pyrimidone, 12
CID 135524115
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
CID 168007913
1-[[(1S)-1-cyclopropylethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635944

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137128040) is 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KAFWYCAFLXHUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-18(13-24-28(14)22-25-19-17(7-10-23-19)20(29)26-22)21(30)27-11-8-16(9-12-27)15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,23,25,26,29).
What are the key properties of 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 402.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(4-phenylpiperidine-1-carbonyl)pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).