2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide

C25H23FN4O3S — CID 162676896

IUPAC2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12
InChIInChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyMEHAUZCQWPDUKE-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.16
Rot. Bonds6

About 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide

2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide (PubChem CID 162676896) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
PubChem CID162676896
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12
InChIInChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyMEHAUZCQWPDUKE-UHFFFAOYSA-N
XLogP5.16
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Fluoro-4-{[2-(pyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901716
2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510706
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706754
3-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908739
2-[4-(1-Methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747733
2-[5-Fluoro-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(2-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823761
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-2-methoxyphenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406634
4-(pyrimidin-4-ylamino)-N-(6-(trifluoromethyl)-4H-chromeno[4,3-d]thiazol-2-yl)benzamide
CID 44442720
N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44449937
(4-Methoxyphenyl)(2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl)methanone
CID 46883205
N-[(4-fluorophenyl)methyl]-1-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-6-oxopyridine-3-carboxamide
CID 71493896
N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310508

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide (CID 162676896) is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide is COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12.
What is the InChIKey of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The InChIKey is MEHAUZCQWPDUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 162676896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).