7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione

C19H22F3N5O3 — CID 130333168

IUPAC7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(Cc3ccc(C(C)(O)C(F)(F)F)nc3)c1=O)N(CC1CC1)CN2
InChIInChI=1S/C19H22F3N5O3/c1-18(30,19(20,21)22)13-6-5-12(7-23-13)9-27-16(28)14-15(25(2)17(27)29)24-10-26(14)8-11-3-4-11/h5-7,11,24,30H,3-4,8-10H2,1-2H3
InChIKeyJKMXEVSNLKMHKE-UHFFFAOYSA-N
MW425.41 g/mol
LogP1.36
Rot. Bonds5

About 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione

7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione (PubChem CID 130333168) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
PubChem CID130333168
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(Cc3ccc(C(C)(O)C(F)(F)F)nc3)c1=O)N(CC1CC1)CN2
InChIInChI=1S/C19H22F3N5O3/c1-18(30,19(20,21)22)13-6-5-12(7-23-13)9-27-16(28)14-15(25(2)17(27)29)24-10-26(14)8-11-3-4-11/h5-7,11,24,30H,3-4,8-10H2,1-2H3
InChIKeyJKMXEVSNLKMHKE-UHFFFAOYSA-N
XLogP1.36
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione (CID 130333168) is 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(Cc3ccc(C(C)(O)C(F)(F)F)nc3)c1=O)N(CC1CC1)CN2.
What is the InChIKey of 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The InChIKey is JKMXEVSNLKMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-18(30,19(20,21)22)13-6-5-12(7-23-13)9-27-16(28)14-15(25(2)17(27)29)24-10-26(14)8-11-3-4-11/h5-7,11,24,30H,3-4,8-10H2,1-2H3.
What are the key properties of 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 425.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-3-methyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 130333168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).