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

C22H20FN5O2S — CID 150785059

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2cccc(O)c2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C22H20FN5O2S/c1-13(15-10-16(23)12-24-11-15)26-22-27-18-6-8-31-20(18)19(28-22)21(30)25-7-5-14-3-2-4-17(29)9-14/h2-4,6,8-13,29H,5,7H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyKCRGFDGHKLNEAW-ZDUSSCGKSA-N
MW437.50 g/mol
LogP4.08
Rot. Bonds7

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

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150785059) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID150785059
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCCc2cccc(O)c2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C22H20FN5O2S/c1-13(15-10-16(23)12-24-11-15)26-22-27-18-6-8-31-20(18)19(28-22)21(30)25-7-5-14-3-2-4-17(29)9-14/h2-4,6,8-13,29H,5,7H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyKCRGFDGHKLNEAW-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

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Related Compounds

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one
CID 163929948
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[(3S)-3-hydroxycyclopentyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 166978519
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
ethane;2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methyl-N-[2-(1-methylazetidin-3-yl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540108
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421
N-(2-phenylethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230099
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
CID 150817428
ethane;N-(1-pyridin-3-ylpropyl)-2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540083
N-[2-(3-hydroxyphenyl)ethyl]-6-methylpyridine-2-carboxamide
CID 110483053
molecular hydrogen;2-(1-pyridin-2-ylethylamino)-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540200
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230103
N-[2-(3-fluorophenyl)ethyl]-5-hydroxypyridine-3-carboxamide
CID 63866185

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 150785059) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)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-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCCc2cccc(O)c2)c2sccc2n1)c1cncc(F)c1.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is KCRGFDGHKLNEAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13(15-10-16(23)12-24-11-15)26-22-27-18-6-8-31-20(18)19(28-22)21(30)25-7-5-14-3-2-4-17(29)9-14/h2-4,6,8-13,29H,5,7H2,1H3,(H,25,30)(H,26,27,28)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-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-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-hydroxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150785059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).