2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

C22H25N7 — CID 172822014

IUPAC2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCc1cnc(Nc2ccc3c(c2)CCNC3CC#N)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H25N7/c1-14(2)29-13-17(12-26-29)21-15(3)11-25-22(28-21)27-18-4-5-19-16(10-18)7-9-24-20(19)6-8-23/h4-5,10-14,20,24H,6-7,9H2,1-3H3,(H,25,27,28)
InChIKeyUIXJXOFMSCCHRH-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.07
Rot. Bonds5

About 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile

2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile (PubChem CID 172822014) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
PubChem CID172822014
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
SMILESCc1cnc(Nc2ccc3c(c2)CCNC3CC#N)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H25N7/c1-14(2)29-13-17(12-26-29)21-15(3)11-25-22(28-21)27-18-4-5-19-16(10-18)7-9-24-20(19)6-8-23/h4-5,10-14,20,24H,6-7,9H2,1-3H3,(H,25,27,28)
InChIKeyUIXJXOFMSCCHRH-UHFFFAOYSA-N
XLogP4.07
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]propanenitrile
CID 175270255
1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]butan-1-ol
CID 175375478
1-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 164621060
1-cyclopropylsulfonyl-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydroindol-5-amine
CID 164612108
2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 165158084
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-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155747190
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
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
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]prop-2-enamide
CID 167188107
3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 143806580
3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014596

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The IUPAC name of 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) is 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is Cc1cnc(Nc2ccc3c(c2)CCNC3CC#N)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
The InChIKey is UIXJXOFMSCCHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-14(2)29-13-17(12-26-29)21-15(3)11-25-22(28-21)27-18-4-5-19-16(10-18)7-9-24-20(19)6-8-23/h4-5,10-14,20,24H,6-7,9H2,1-3H3,(H,25,27,28).
What are the key properties of 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile?
2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile has a molecular weight of 387.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 172822014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).