4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C24H26F6N6O6S — CID 137366560

IUPAC4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O2S.2C2HF3O2/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;2*3-2(4,5)1(6)7/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyUYSOFOWIYWQPGD-UHFFFAOYSA-N
MW640.56 g/mol
LogP3.32
Rot. Bonds3

About 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366560) has the molecular formula C24H26F6N6O6S and a molecular weight of 640.56 g/mol. Its IUPAC name is 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366560
Molecular FormulaC24H26F6N6O6S
Molecular Weight640.56 g/mol
Exact Mass640.15
IUPAC Name4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O2S.2C2HF3O2/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;2*3-2(4,5)1(6)7/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);2*(H,6,7)
InChIKeyUYSOFOWIYWQPGD-UHFFFAOYSA-N
XLogP3.32
TPSA169.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366560) is 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UYSOFOWIYWQPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S.2C2HF3O2/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;2*3-2(4,5)1(6)7/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);2*(H,6,7).
What are the key properties of 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.56 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).