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

C25H23F2N5O2S — CID 162676519

IUPAC2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3F)nc12
InChIInChI=1S/C25H23F2N5O2S/c1-34-21-5-3-2-4-15(21)17-13-35-22-12-29-25(32-23(17)22)31-20-11-18(26)16(10-19(20)27)24(33)30-14-6-8-28-9-7-14/h2-5,10-14,28H,6-9H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyIVDWLTZQEUFLDQ-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.87
Rot. Bonds6

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

2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (PubChem CID 162676519) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
PubChem CID162676519
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3F)nc12
InChIInChI=1S/C25H23F2N5O2S/c1-34-21-5-3-2-4-15(21)17-13-35-22-12-29-25(32-23(17)22)31-20-11-18(26)16(10-19(20)27)24(33)30-14-6-8-28-9-7-14/h2-5,10-14,28H,6-9H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyIVDWLTZQEUFLDQ-UHFFFAOYSA-N
XLogP4.87
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The IUPAC name of 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide (CID 162676519) is 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is COc1ccccc1-c1csc2cnc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3F)nc12.
What is the InChIKey of 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The InChIKey is IVDWLTZQEUFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-34-21-5-3-2-4-15(21)17-13-35-22-12-29-25(32-23(17)22)31-20-11-18(26)16(10-19(20)27)24(33)30-14-6-8-28-9-7-14/h2-5,10-14,28H,6-9H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide?
2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 162676519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).