N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide

C22H21N5O2S — CID 150847004

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C22H21N5O2S/c1-14(17-4-2-3-11-23-17)25-22-26-18-10-13-30-20(18)19(27-22)21(29)24-12-9-15-5-7-16(28)8-6-15/h2-8,10-11,13-14,28H,9,12H2,1H3,(H,24,29)(H,25,26,27)/t14-/m0/s1
InChIKeyKPFKQCFYTIVBND-AWEZNQCLSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150847004) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID150847004
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C22H21N5O2S/c1-14(17-4-2-3-11-23-17)25-22-26-18-10-13-30-20(18)19(27-22)21(29)24-12-9-15-5-7-16(28)8-6-15/h2-8,10-11,13-14,28H,9,12H2,1H3,(H,24,29)(H,25,26,27)/t14-/m0/s1
InChIKeyKPFKQCFYTIVBND-AWEZNQCLSA-N
XLogP3.94
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (CID 150847004) is N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccccn1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is KPFKQCFYTIVBND-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(17-4-2-3-11-23-17)25-22-26-18-10-13-30-20(18)19(27-22)21(29)24-12-9-15-5-7-16(28)8-6-15/h2-8,10-11,13-14,28H,9,12H2,1H3,(H,24,29)(H,25,26,27)/t14-/m0/s1.
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150847004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).