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

C22H20FN5O2S — CID 151102361

IUPAC2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccnc(F)c1
InChIInChI=1S/C22H20FN5O2S/c1-13(15-7-10-24-18(23)12-15)26-22-27-17-8-11-31-20(17)19(28-22)21(30)25-9-6-14-2-4-16(29)5-3-14/h2-5,7-8,10-13,29H,6,9H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyMOJWNIQSBYXTRW-ZDUSSCGKSA-N
MW437.50 g/mol
LogP4.08
Rot. Bonds7

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

2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 151102361) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID151102361
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccnc(F)c1
InChIInChI=1S/C22H20FN5O2S/c1-13(15-7-10-24-18(23)12-15)26-22-27-17-8-11-31-20(17)19(28-22)21(30)25-9-6-14-2-4-16(29)5-3-14/h2-5,7-8,10-13,29H,6,9H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyMOJWNIQSBYXTRW-ZDUSSCGKSA-N
XLogP4.08
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 151102361) is 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCCc2ccc(O)cc2)c2sccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is MOJWNIQSBYXTRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13(15-7-10-24-18(23)12-15)26-22-27-17-8-11-31-20(17)19(28-22)21(30)25-9-6-14-2-4-16(29)5-3-14/h2-5,7-8,10-13,29H,6,9H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 151102361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).