2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

C19H24F3N5O — CID 151558092

IUPAC2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCN1CN(Cc2ccc(C(C)(O)C(F)(F)F)nc2)C=C2C1=NCN2CC1CC1
InChIInChI=1S/C19H24F3N5O/c1-18(28,19(20,21)22)16-6-5-14(7-23-16)8-26-10-15-17(25(2)12-26)24-11-27(15)9-13-3-4-13/h5-7,10,13,28H,3-4,8-9,11-12H2,1-2H3
InChIKeyQBXFTARFXZDDAD-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.48
Rot. Bonds5

About 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 151558092) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID151558092
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCN1CN(Cc2ccc(C(C)(O)C(F)(F)F)nc2)C=C2C1=NCN2CC1CC1
InChIInChI=1S/C19H24F3N5O/c1-18(28,19(20,21)22)16-6-5-14(7-23-16)8-26-10-15-17(25(2)12-26)24-11-27(15)9-13-3-4-13/h5-7,10,13,28H,3-4,8-9,11-12H2,1-2H3
InChIKeyQBXFTARFXZDDAD-UHFFFAOYSA-N
XLogP2.48
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 151558092) is 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is CN1CN(Cc2ccc(C(C)(O)C(F)(F)F)nc2)C=C2C1=NCN2CC1CC1.
What is the InChIKey of 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is QBXFTARFXZDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-18(28,19(20,21)22)16-6-5-14(7-23-16)8-26-10-15-17(25(2)12-26)24-11-27(15)9-13-3-4-13/h5-7,10,13,28H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 395.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[7-(cyclopropylmethyl)-3-methyl-2,8-dihydropurin-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 151558092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).