[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone

C27H23F2N7O2 — CID 176551350

IUPAC[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone
SMILESCc1nc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3cc4c(cc3[nH]2)CN(C)CC4)c1N
InChIInChI=1S/C27H23F2N7O2/c1-14-23(12-31-27(33-14)38-25-19(28)4-3-5-20(25)29)36-26(30)18(11-32-36)24(37)22-9-16-8-15-6-7-35(2)13-17(15)10-21(16)34-22/h3-5,8-12,34H,6-7,13,30H2,1-2H3
InChIKeyQZSJMXDDSYERIU-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.32
Rot. Bonds5

About [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone

[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone (PubChem CID 176551350) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone
PubChem CID176551350
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone
SMILESCc1nc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3cc4c(cc3[nH]2)CN(C)CC4)c1N
InChIInChI=1S/C27H23F2N7O2/c1-14-23(12-31-27(33-14)38-25-19(28)4-3-5-20(25)29)36-26(30)18(11-32-36)24(37)22-9-16-8-15-6-7-35(2)13-17(15)10-21(16)34-22/h3-5,8-12,34H,6-7,13,30H2,1-2H3
InChIKeyQZSJMXDDSYERIU-UHFFFAOYSA-N
XLogP4.32
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone 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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone
CID 176551345
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 146577747
[5-amino-1-[5-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(4-methylsulfonylpiperazin-1-yl)-1H-indol-2-yl]methanone
CID 137359055
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone
CID 176551377
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone
CID 176551384
N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 134448841
[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone
CID 176551403
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone
CID 145211549
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211487
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-hydroxy-1H-indol-5-yl]-N-(2-morpholin-4-ylethyl)methanesulfinamide
CID 134448845
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
CID 145211375

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone?
The IUPAC name of [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone (CID 176551350) is [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone?
The canonical SMILES for [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone is Cc1nc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3cc4c(cc3[nH]2)CN(C)CC4)c1N.
What is the InChIKey of [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone?
The InChIKey is QZSJMXDDSYERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-14-23(12-31-27(33-14)38-25-19(28)4-3-5-20(25)29)36-26(30)18(11-32-36)24(37)22-9-16-8-15-6-7-35(2)13-17(15)10-21(16)34-22/h3-5,8-12,34H,6-7,13,30H2,1-2H3.
What are the key properties of [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone?
[5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone has a molecular weight of 515.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[2-(2,6-difluorophenoxy)-4-methylpyrimidin-5-yl]pyrazol-4-yl]-(7-methyl-1,5,6,8-tetrahydropyrrolo[3,2-g]isoquinolin-2-yl)methanone is sourced from PubChem (CID 176551350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).