2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide

C26H26FN5O3S — CID 162668438

IUPAC2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCOc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2scc(-c3ccccc3OC)c2n1
InChIInChI=1S/C26H26FN5O3S/c1-34-21-6-4-3-5-16(21)18-14-36-23-13-29-26(32-24(18)23)31-20-12-19(27)17(11-22(20)35-2)25(33)30-15-7-9-28-10-8-15/h3-6,11-15,28H,7-10H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyRRSINXKFGITOLR-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.74
Rot. Bonds7

About 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide

2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (PubChem CID 162668438) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
PubChem CID162668438
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCOc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2scc(-c3ccccc3OC)c2n1
InChIInChI=1S/C26H26FN5O3S/c1-34-21-6-4-3-5-16(21)18-14-36-23-13-29-26(32-24(18)23)31-20-12-19(27)17(11-22(20)35-2)25(33)30-15-7-9-28-10-8-15/h3-6,11-15,28H,7-10H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyRRSINXKFGITOLR-UHFFFAOYSA-N
XLogP4.74
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The IUPAC name of 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (CID 162668438) is 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2scc(-c3ccccc3OC)c2n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The InChIKey is RRSINXKFGITOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-34-21-6-4-3-5-16(21)18-14-36-23-13-29-26(32-24(18)23)31-20-12-19(27)17(11-22(20)35-2)25(33)30-15-7-9-28-10-8-15/h3-6,11-15,28H,7-10H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide has a molecular weight of 507.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 162668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).