2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide

C22H21FN6O2S — CID 150643007

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)n1
InChIInChI=1S/C22H21FN6O2S/c1-13(14-10-15(23)12-24-11-14)26-22-28-17-7-9-32-20(17)19(29-22)21(30)25-8-6-16-4-3-5-18(27-16)31-2/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,30)(H,26,28,29)/t13-/m0/s1
InChIKeyJAHRCMDVOWYCAZ-ZDUSSCGKSA-N
MW452.52 g/mol
LogP3.77
Rot. Bonds8

About 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150643007) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID150643007
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)n1
InChIInChI=1S/C22H21FN6O2S/c1-13(14-10-15(23)12-24-11-14)26-22-28-17-7-9-32-20(17)19(29-22)21(30)25-8-6-16-4-3-5-18(27-16)31-2/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,30)(H,26,28,29)/t13-/m0/s1
InChIKeyJAHRCMDVOWYCAZ-ZDUSSCGKSA-N
XLogP3.77
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 150643007) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is COc1cccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)n1.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is JAHRCMDVOWYCAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-13(14-10-15(23)12-24-11-14)26-22-28-17-7-9-32-20(17)19(29-22)21(30)25-8-6-16-4-3-5-18(27-16)31-2/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,30)(H,26,28,29)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(6-methoxy-2-pyridinyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150643007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).