2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one

C45H37N11O3 — CID 159064980

IUPAC2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4cc(-c5cnn(C)c5)c5cncnc54)ccc3C2=O)cc1.Cn1cc(-c2cn(-c3ccc4c(c3)CCC4=O)c3ncncc23)cn1
InChIInChI=1S/C26H22N6O2.C19H15N5O/c1-30-13-19(10-29-30)24-15-32(25-23(24)11-27-16-28-25)20-5-8-22-18(9-20)14-31(26(22)33)12-17-3-6-21(34-2)7-4-17;1-23-9-13(7-22-23)17-10-24(19-16(17)8-20-11-21-19)14-3-4-15-12(6-14)2-5-18(15)25/h3-11,13,15-16H,12,14H2,1-2H3;3-4,6-11H,2,5H2,1H3
InChIKeyJYYCSZGQIUQAKR-UHFFFAOYSA-N
MW779.87 g/mol
LogP6.94
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one

2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one (PubChem CID 159064980) has the molecular formula C45H37N11O3 and a molecular weight of 779.87 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one
PubChem CID159064980
Molecular FormulaC45H37N11O3
Molecular Weight779.87 g/mol
Exact Mass779.31
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4cc(-c5cnn(C)c5)c5cncnc54)ccc3C2=O)cc1.Cn1cc(-c2cn(-c3ccc4c(c3)CCC4=O)c3ncncc23)cn1
InChIInChI=1S/C26H22N6O2.C19H15N5O/c1-30-13-19(10-29-30)24-15-32(25-23(24)11-27-16-28-25)20-5-8-22-18(9-20)14-31(26(22)33)12-17-3-6-21(34-2)7-4-17;1-23-9-13(7-22-23)17-10-24(19-16(17)8-20-11-21-19)14-3-4-15-12(6-14)2-5-18(15)25/h3-11,13,15-16H,12,14H2,1-2H3;3-4,6-11H,2,5H2,1H3
InChIKeyJYYCSZGQIUQAKR-UHFFFAOYSA-N
XLogP6.94
TPSA143.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-[(4-Methoxyphenyl)methyl]indazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811314
[1-[1-[(4-Methoxyphenyl)methyl]indazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164780299
7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
CID 129073577
N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide
CID 176699024
1-(3-aminophenyl)-3-(4-methoxybenzyl)-7-phenethylpyrazolo[3,4-b]pyrrolo[3,4-d]pyridine-6,8(3H,7H)-dione
CID 59507160
N-(3-(3-(4-methoxybenzyl)-6,8-dioxo-7-phenethyl-3,6,7,8-tetrahydropyrazolo[3,4-b]pyrrolo[3,4-d]pyridin-1-yl)phenyl)benzamide
CID 59507215
N-[2-[2-[(1-benzylpyrazol-4-yl)amino]-8-[4-[[2-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclopropyl]-4-[2-[1-[(1-benzylpyrazol-4-yl)amino]-2-methylbutyl]imino-1H-pyridin-3-yl]benzamide
CID 90746892
N-(3-acetylphenyl)-3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 91456018
3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 118623887
3-[[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 118623890
4-methoxy-N-methyl-N-(2-phenylethyl)-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 124021411
2-[(4-methoxyphenyl)methyl]-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3H-isoindol-1-one
CID 129071481

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one (CID 159064980) is 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one is COc1ccc(CN2Cc3cc(-n4cc(-c5cnn(C)c5)c5cncnc54)ccc3C2=O)cc1.Cn1cc(-c2cn(-c3ccc4c(c3)CCC4=O)c3ncncc23)cn1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one?
The InChIKey is JYYCSZGQIUQAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C19H15N5O/c1-30-13-19(10-29-30)24-15-32(25-23(24)11-27-16-28-25)20-5-8-22-18(9-20)14-31(26(22)33)12-17-3-6-21(34-2)7-4-17;1-23-9-13(7-22-23)17-10-24(19-16(17)8-20-11-21-19)14-3-4-15-12(6-14)2-5-18(15)25/h3-11,13,15-16H,12,14H2,1-2H3;3-4,6-11H,2,5H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one?
2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one has a molecular weight of 779.87 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one;5-[5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 159064980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).