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

C23H22FN5O2S — CID 151587887

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(CO)cc2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H22FN5O2S/c1-14(17-10-18(24)12-25-11-17)27-23-28-19-7-9-32-21(19)20(29-23)22(31)26-8-6-15-2-4-16(13-30)5-3-15/h2-5,7,9-12,14,30H,6,8,13H2,1H3,(H,26,31)(H,27,28,29)/t14-/m0/s1
InChIKeyQHWOKXGPTKTZCA-AWEZNQCLSA-N
MW451.53 g/mol
LogP3.86
Rot. Bonds8

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

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 151587887) 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-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID151587887
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(CO)cc2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H22FN5O2S/c1-14(17-10-18(24)12-25-11-17)27-23-28-19-7-9-32-21(19)20(29-23)22(31)26-8-6-15-2-4-16(13-30)5-3-15/h2-5,7,9-12,14,30H,6,8,13H2,1H3,(H,26,31)(H,27,28,29)/t14-/m0/s1
InChIKeyQHWOKXGPTKTZCA-AWEZNQCLSA-N
XLogP3.86
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.86
H-Bond Donors ≤ 53
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-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 151587887) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCCc2ccc(CO)cc2)c2sccc2n1)c1cncc(F)c1.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is QHWOKXGPTKTZCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-14(17-10-18(24)12-25-11-17)27-23-28-19-7-9-32-21(19)20(29-23)22(31)26-8-6-15-2-4-16(13-30)5-3-15/h2-5,7,9-12,14,30H,6,8,13H2,1H3,(H,26,31)(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-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 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-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 151587887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).