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

C27H29N5O3S — CID 162668508

IUPAC3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3OC)c2n1
InChIInChI=1S/C27H29N5O3S/c1-3-35-23-14-17(26(33)30-18-10-12-28-13-11-18)8-9-21(23)31-27-29-15-24-25(32-27)20(16-36-24)19-6-4-5-7-22(19)34-2/h4-9,14-16,18,28H,3,10-13H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyFEPSYSFWHWLVLS-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.99
Rot. Bonds8

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

3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (PubChem CID 162668508) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
PubChem CID162668508
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3OC)c2n1
InChIInChI=1S/C27H29N5O3S/c1-3-35-23-14-17(26(33)30-18-10-12-28-13-11-18)8-9-21(23)31-27-29-15-24-25(32-27)20(16-36-24)19-6-4-5-7-22(19)34-2/h4-9,14-16,18,28H,3,10-13H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyFEPSYSFWHWLVLS-UHFFFAOYSA-N
XLogP4.99
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The IUPAC name of 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (CID 162668508) is 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is CCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3OC)c2n1.
What is the InChIKey of 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The InChIKey is FEPSYSFWHWLVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-35-23-14-17(26(33)30-18-10-12-28-13-11-18)8-9-21(23)31-27-29-15-24-25(32-27)20(16-36-24)19-6-4-5-7-22(19)34-2/h4-9,14-16,18,28H,3,10-13H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide has a molecular weight of 503.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 162668508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).