1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one

C23H26N6O2 — CID 11983528

IUPAC1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one
SMILESCOc1ccc(N2CCc3c(-n4ccc(N5CCCNC5=O)n4)cc(C)nc32)c(C)c1
InChIInChI=1S/C23H26N6O2/c1-15-13-17(31-3)5-6-19(15)27-11-7-18-20(14-16(2)25-22(18)27)29-12-8-21(26-29)28-10-4-9-24-23(28)30/h5-6,8,12-14H,4,7,9-11H2,1-3H3,(H,24,30)
InChIKeyJVQKYUMHRUBDET-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.51
Rot. Bonds4

About 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one

1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one (PubChem CID 11983528) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one
PubChem CID11983528
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one
SMILESCOc1ccc(N2CCc3c(-n4ccc(N5CCCNC5=O)n4)cc(C)nc32)c(C)c1
InChIInChI=1S/C23H26N6O2/c1-15-13-17(31-3)5-6-19(15)27-11-7-18-20(14-16(2)25-22(18)27)29-12-8-21(26-29)28-10-4-9-24-23(28)30/h5-6,8,12-14H,4,7,9-11H2,1-3H3,(H,24,30)
InChIKeyJVQKYUMHRUBDET-UHFFFAOYSA-N
XLogP3.51
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-(2,3-Dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo(2,3-b)pyridin-4-yl)-1H-pyrazol-3-yl)-2-imidazolidinone
CID 11223423
Acrizanib
CID 59394698
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 54764682
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
1-[1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-2-one
CID 9865886
1-[1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-3-methylimidazolidin-2-one
CID 11200917
1-[1-[1-(4-Ethoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
CID 11235455

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one (CID 11983528) is 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one is COc1ccc(N2CCc3c(-n4ccc(N5CCCNC5=O)n4)cc(C)nc32)c(C)c1.
What is the InChIKey of 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one?
The InChIKey is JVQKYUMHRUBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-13-17(31-3)5-6-19(15)27-11-7-18-20(14-16(2)25-22(18)27)29-12-8-21(26-29)28-10-4-9-24-23(28)30/h5-6,8,12-14H,4,7,9-11H2,1-3H3,(H,24,30).
What are the key properties of 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one?
1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one has a molecular weight of 418.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 11983528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).