N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide

C25H25N5O2S — CID 162663181

IUPACN-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H25N5O2S/c1-32-21-5-3-2-4-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-8-6-17(7-9-18)28-24(31)16-10-12-26-13-11-16/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyLBGLUQINWPUOOC-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.05
Rot. Bonds6

About N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide

N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 162663181) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
PubChem CID162663181
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H25N5O2S/c1-32-21-5-3-2-4-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-8-6-17(7-9-18)28-24(31)16-10-12-26-13-11-16/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyLBGLUQINWPUOOC-UHFFFAOYSA-N
XLogP5.05
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 162663181) is N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide is COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)C4CCNCC4)cc3)nc12.
What is the InChIKey of N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is LBGLUQINWPUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-32-21-5-3-2-4-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-8-6-17(7-9-18)28-24(31)16-10-12-26-13-11-16/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 162663181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).