4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C17H17F2N5O3S — CID 58413352

IUPAC4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C17H17F2N5O3S/c1-9-12-14(24-10-3-2-4-21-16(10)27-7-11(18)19)22-8-23-17(12)28-13(9)15(26)20-5-6-25/h2-4,8,11,25H,5-7H2,1H3,(H,20,26)(H,22,23,24)
InChIKeyOGPDXVALSLJRDN-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.50
Rot. Bonds8

About 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413352) has the molecular formula C17H17F2N5O3S and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413352
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.42 g/mol
Exact Mass409.10
IUPAC Name4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C17H17F2N5O3S/c1-9-12-14(24-10-3-2-4-21-16(10)27-7-11(18)19)22-8-23-17(12)28-13(9)15(26)20-5-6-25/h2-4,8,11,25H,5-7H2,1H3,(H,20,26)(H,22,23,24)
InChIKeyOGPDXVALSLJRDN-UHFFFAOYSA-N
XLogP2.50
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413352) is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OCC(F)F)c12.
What is the InChIKey of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OGPDXVALSLJRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3S/c1-9-12-14(24-10-3-2-4-21-16(10)27-7-11(18)19)22-8-23-17(12)28-13(9)15(26)20-5-6-25/h2-4,8,11,25H,5-7H2,1H3,(H,20,26)(H,22,23,24).
What are the key properties of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).