2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol

C21H26N6O — CID 162669829

IUPAC2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol
SMILESCc1cnc(Nc2ccc3c(c2)CN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H26N6O/c1-14(2)27-13-18(10-23-27)20-15(3)9-22-21(25-20)24-19-5-4-16-11-26(6-7-28)12-17(16)8-19/h4-5,8-10,13-14,28H,6-7,11-12H2,1-3H3,(H,22,24,25)
InChIKeyFNAMGTOXAYLHLI-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.28
Rot. Bonds6

About 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol

2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol (PubChem CID 162669829) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol
PubChem CID162669829
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol
SMILESCc1cnc(Nc2ccc3c(c2)CN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H26N6O/c1-14(2)27-13-18(10-23-27)20-15(3)9-22-21(25-20)24-19-5-4-16-11-26(6-7-28)12-17(16)8-19/h4-5,8-10,13-14,28H,6-7,11-12H2,1-3H3,(H,22,24,25)
InChIKeyFNAMGTOXAYLHLI-UHFFFAOYSA-N
XLogP3.28
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol?
The IUPAC name of 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol (CID 162669829) is 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol?
The canonical SMILES for 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol is Cc1cnc(Nc2ccc3c(c2)CN(CCO)C3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol?
The InChIKey is FNAMGTOXAYLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)27-13-18(10-23-27)20-15(3)9-22-21(25-20)24-19-5-4-16-11-26(6-7-28)12-17(16)8-19/h4-5,8-10,13-14,28H,6-7,11-12H2,1-3H3,(H,22,24,25).
What are the key properties of 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol?
2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol has a molecular weight of 378.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol is sourced from PubChem (CID 162669829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).