(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H22F3N5O3 — CID 172863107

IUPAC(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCC1(F)F)N1CCc2cc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)ccc2C1
InChIInChI=1S/C27H22F3N5O3/c28-21-13-32-23(34-24(21)33-19-3-4-20-16(12-19)6-9-31-25(20)36)17-1-2-18-14-35(10-7-15(18)11-17)26(37)38-22-5-8-27(22,29)30/h1-4,6,9,11-13,22H,5,7-8,10,14H2,(H,31,36)(H,32,33,34)
InChIKeyZPUGCXZWVDHLNX-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.16
Rot. Bonds4

About (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172863107) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172863107
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC Name(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCC1(F)F)N1CCc2cc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)ccc2C1
InChIInChI=1S/C27H22F3N5O3/c28-21-13-32-23(34-24(21)33-19-3-4-20-16(12-19)6-9-31-25(20)36)17-1-2-18-14-35(10-7-15(18)11-17)26(37)38-22-5-8-27(22,29)30/h1-4,6,9,11-13,22H,5,7-8,10,14H2,(H,31,36)(H,32,33,34)
InChIKeyZPUGCXZWVDHLNX-UHFFFAOYSA-N
XLogP5.16
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162424738
6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424721
7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424723
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 176676438
1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
CID 137387308
(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387229
1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166041721
tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66887727
2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 167337426
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137387745
2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588148

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172863107) is (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CCC1(F)F)N1CCc2cc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)ccc2C1.
What is the InChIKey of (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZPUGCXZWVDHLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c28-21-13-32-23(34-24(21)33-19-3-4-20-16(12-19)6-9-31-25(20)36)17-1-2-18-14-35(10-7-15(18)11-17)26(37)38-22-5-8-27(22,29)30/h1-4,6,9,11-13,22H,5,7-8,10,14H2,(H,31,36)(H,32,33,34).
What are the key properties of (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 521.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172863107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).