2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol

C22H27FN6O — CID 162648971

IUPAC2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H27FN6O/c1-14(2)29-13-18(11-25-29)21-15(3)10-24-22(27-21)26-20-9-16-4-5-28(6-7-30)12-17(16)8-19(20)23/h8-11,13-14,30H,4-7,12H2,1-3H3,(H,24,26,27)
InChIKeyPUJKRQNHUZYHEZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.46
Rot. Bonds6

About 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol

2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (PubChem CID 162648971) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.

Molecular Properties

Compound Name2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
PubChem CID162648971
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H27FN6O/c1-14(2)29-13-18(11-25-29)21-15(3)10-24-22(27-21)26-20-9-16-4-5-28(6-7-30)12-17(16)8-19(20)23/h8-11,13-14,30H,4-7,12H2,1-3H3,(H,24,26,27)
InChIKeyPUJKRQNHUZYHEZ-UHFFFAOYSA-N
XLogP3.46
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol with MolForge

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Related Compounds

3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
CID 167188035
1-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 164621060
2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol
CID 139600335
2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 165158084
N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188123
1-cyclopropylsulfonyl-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydroindol-5-amine
CID 164612108
N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155747190
N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188081
N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155531460
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
CID 167595452
2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 172822014

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The IUPAC name of 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (CID 162648971) is 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.
What is the SMILES notation for 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The canonical SMILES for 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is Cc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The InChIKey is PUJKRQNHUZYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-14(2)29-13-18(11-25-29)21-15(3)10-24-22(27-21)26-20-9-16-4-5-28(6-7-30)12-17(16)8-19(20)23/h8-11,13-14,30H,4-7,12H2,1-3H3,(H,24,26,27).
What are the key properties of 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol has a molecular weight of 410.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is sourced from PubChem (CID 162648971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).