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

C25H25N5O2S — CID 162677408

IUPAC(3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C25H25N5O2S/c1-32-21-7-3-2-6-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-10-8-17(9-11-18)28-24(31)16-5-4-12-26-13-16/h2-3,6-11,14-16,26H,4-5,12-13H2,1H3,(H,28,31)(H,27,29,30)/t16-/m1/s1
InChIKeyUDPSCVKNVATZTE-MRXNPFEDSA-N
MW459.58 g/mol
LogP5.05
Rot. Bonds6

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

(3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide (PubChem CID 162677408) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
PubChem CID162677408
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name(3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C25H25N5O2S/c1-32-21-7-3-2-6-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-10-8-17(9-11-18)28-24(31)16-5-4-12-26-13-16/h2-3,6-11,14-16,26H,4-5,12-13H2,1H3,(H,28,31)(H,27,29,30)/t16-/m1/s1
InChIKeyUDPSCVKNVATZTE-MRXNPFEDSA-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 (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide (CID 162677408) is (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide is COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@@H]4CCCNC4)cc3)nc12.
What is the InChIKey of (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?
The InChIKey is UDPSCVKNVATZTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-32-21-7-3-2-6-19(21)20-15-33-22-14-27-25(30-23(20)22)29-18-10-8-17(9-11-18)28-24(31)16-5-4-12-26-13-16/h2-3,6-11,14-16,26H,4-5,12-13H2,1H3,(H,28,31)(H,27,29,30)/t16-/m1/s1.
What are the key properties of (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?
(3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-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 (3R)-N-[4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 162677408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).