10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid

C24H30F2N4O3S — CID 150696698

IUPAC10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid
SMILESCc1c(CCCCCCCCCC(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C24H30F2N4O3S/c1-16-18(11-7-5-3-2-4-6-8-12-20(31)32)34-24-21(16)22(28-15-29-24)30-17-10-9-13-27-23(17)33-14-19(25)26/h9-10,13,15,19H,2-8,11-12,14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyJKZNLUXQGOTNQV-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.53
Rot. Bonds15

About 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid

10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid (PubChem CID 150696698) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid.

Molecular Properties

Compound Name10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid
PubChem CID150696698
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC Name10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid
SMILESCc1c(CCCCCCCCCC(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C24H30F2N4O3S/c1-16-18(11-7-5-3-2-4-6-8-12-20(31)32)34-24-21(16)22(28-15-29-24)30-17-10-9-13-27-23(17)33-14-19(25)26/h9-10,13,15,19H,2-8,11-12,14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyJKZNLUXQGOTNQV-UHFFFAOYSA-N
XLogP6.53
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-(Dimethylamino)propyl)-4-(2-isopropoxypyridin-3-ylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46182085
4-(2-(Tetrahydro-2H-pyran-4-yloxy)-6-(trifluoromethyl)pyridin-3-ylamino)-N-(3-(dimethylamino)propyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182175
4-[[2-(4-Aminobutan-2-yloxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 53374794
5-Methyl-4-(2-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 53374891
5-Methyl-4-(2-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 53374892
N,5-dimethyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 53374894
4-(2-(2,2-Difluoroethoxy)pyridin-3-ylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxamide
CID 53374986
4-(2-(2,2-Difluoroethoxy)pyridin-3-ylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 53374987
4-[[2-(2,2-difluoroethoxy)pyridin-3-yl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53374988
N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413236
4-(2-(2-Fluoropropoxy)pyridin-3-ylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58413252
5-methyl-N-(morpholin-3-ylmethyl)-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413259

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid?
The IUPAC name of 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid (CID 150696698) is 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid.
What is the SMILES notation for 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid?
The canonical SMILES for 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid is Cc1c(CCCCCCCCCC(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12.
What is the InChIKey of 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid?
The InChIKey is JKZNLUXQGOTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c1-16-18(11-7-5-3-2-4-6-8-12-20(31)32)34-24-21(16)22(28-15-29-24)30-17-10-9-13-27-23(17)33-14-19(25)26/h9-10,13,15,19H,2-8,11-12,14H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid?
10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid has a molecular weight of 492.59 g/mol, XLogP of 6.53, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]decanoic acid is sourced from PubChem (CID 150696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).