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

C23H22FN5O2S — CID 152511121

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1
InChIInChI=1S/C23H22FN5O2S/c1-14(16-11-17(24)13-25-12-16)27-23-28-19-8-10-32-21(19)20(29-23)22(30)26-9-7-15-3-5-18(31-2)6-4-15/h3-6,8,10-14H,7,9H2,1-2H3,(H,26,30)(H,27,28,29)/t14-/m0/s1
InChIKeyYFNDCCBLNPJKSC-AWEZNQCLSA-N
MW451.53 g/mol
LogP4.38
Rot. Bonds8

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

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 152511121) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID152511121
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1
InChIInChI=1S/C23H22FN5O2S/c1-14(16-11-17(24)13-25-12-16)27-23-28-19-8-10-32-21(19)20(29-23)22(30)26-9-7-15-3-5-18(31-2)6-4-15/h3-6,8,10-14H,7,9H2,1-2H3,(H,26,30)(H,27,28,29)/t14-/m0/s1
InChIKeyYFNDCCBLNPJKSC-AWEZNQCLSA-N
XLogP4.38
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 152511121) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is YFNDCCBLNPJKSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-14(16-11-17(24)13-25-12-16)27-23-28-19-8-10-32-21(19)20(29-23)22(30)26-9-7-15-3-5-18(31-2)6-4-15/h3-6,8,10-14H,7,9H2,1-2H3,(H,26,30)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 152511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).