2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

C25H27F3N4O5S — CID 118010808

IUPAC2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccccn1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C25H27F3N4O5S/c1-15-19-21(35)31(12-7-17-4-2-3-9-29-17)24(37)32(13-8-25(26,27)28)23(19)38-20(15)22(36)30-10-5-16(6-11-30)14-18(33)34/h2-4,9,16H,5-8,10-14H2,1H3,(H,33,34)
InChIKeyMDSLJMFZPNWIIL-UHFFFAOYSA-N
MW552.58 g/mol
LogP3.45
Rot. Bonds8

About 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 118010808) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
PubChem CID118010808
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Name2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccccn1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C25H27F3N4O5S/c1-15-19-21(35)31(12-7-17-4-2-3-9-29-17)24(37)32(13-8-25(26,27)28)23(19)38-20(15)22(36)30-10-5-16(6-11-30)14-18(33)34/h2-4,9,16H,5-8,10-14H2,1H3,(H,33,34)
InChIKeyMDSLJMFZPNWIIL-UHFFFAOYSA-N
XLogP3.45
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (CID 118010808) is 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is Cc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccccn1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is MDSLJMFZPNWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-15-19-21(35)31(12-7-17-4-2-3-9-29-17)24(37)32(13-8-25(26,27)28)23(19)38-20(15)22(36)30-10-5-16(6-11-30)14-18(33)34/h2-4,9,16H,5-8,10-14H2,1H3,(H,33,34).
What are the key properties of 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 552.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118010808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).