3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione

C24H25F3N6O5S — CID 146283030

IUPAC3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(O)C3CC3)nc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H25F3N6O5S/c1-31-18-19(30-22(31)39(37,38)12-13-5-6-13)33(23(36)32(2)21(18)35)9-3-4-14-10-16(24(25,26)27)28-17(11-14)29-20(34)15-7-8-15/h10-11,13,15,20,34H,5-9,12H2,1-2H3,(H,28,29)
InChIKeyIWBIXRCIGXWYFG-UHFFFAOYSA-N
MW566.56 g/mol
LogP1.22
Rot. Bonds7

About 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione

3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione (PubChem CID 146283030) has the molecular formula C24H25F3N6O5S and a molecular weight of 566.56 g/mol. Its IUPAC name is 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione
PubChem CID146283030
Molecular FormulaC24H25F3N6O5S
Molecular Weight566.56 g/mol
Exact Mass566.16
IUPAC Name3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(O)C3CC3)nc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H25F3N6O5S/c1-31-18-19(30-22(31)39(37,38)12-13-5-6-13)33(23(36)32(2)21(18)35)9-3-4-14-10-16(24(25,26)27)28-17(11-14)29-20(34)15-7-8-15/h10-11,13,15,20,34H,5-9,12H2,1-2H3,(H,28,29)
InChIKeyIWBIXRCIGXWYFG-UHFFFAOYSA-N
XLogP1.22
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione?
The IUPAC name of 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione (CID 146283030) is 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione?
The canonical SMILES for 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(O)C3CC3)nc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione?
The InChIKey is IWBIXRCIGXWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O5S/c1-31-18-19(30-22(31)39(37,38)12-13-5-6-13)33(23(36)32(2)21(18)35)9-3-4-14-10-16(24(25,26)27)28-17(11-14)29-20(34)15-7-8-15/h10-11,13,15,20,34H,5-9,12H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione?
3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione has a molecular weight of 566.56 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[cyclopropyl(hydroxy)methyl]amino]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynyl]-8-(cyclopropylmethylsulfonyl)-1,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 146283030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).