2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one

C35H40F3N11O5S2 — CID 165046155

About 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one

2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (PubChem CID 165046155) has the molecular formula C35H40F3N11O5S2 and a molecular weight of 815.90 g/mol. Its IUPAC name is 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 165046155
• Molecular Formula: C35H40F3N11O5S2
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.26
• IUPAC Name: 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• SMILES: CSC(C)CN.CSC(CCC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C18H18F3N5O2S.C13H11N5O3.C4H11NS/c1-29-14(18(19,20)21)3-2-12(27)15-11-8-26(7-5-13(11)28-25-15)17-10-4-6-22-16(10)23-9-24-17;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4(3-5)6-2/h4,6,9,14H,2-3,5,7-8H2,1H3,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4H,3,5H2,1-2H3
• InChIKey: OXUAUAIDARUKJQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 222.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (CID 165046155) is 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is CSC(C)CN.CSC(CCC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The InChIKey is OXUAUAIDARUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S.C13H11N5O3.C4H11NS/c1-29-14(18(19,20)21)3-2-12(27)15-11-8-26(7-5-13(11)28-25-15)17-10-4-6-22-16(10)23-9-24-17;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4(3-5)6-2/h4,6,9,14H,2-3,5,7-8H2,1H3,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4H,3,5H2,1-2H3.

What are the key properties of 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one has a molecular weight of 815.90 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 165046155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).