(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one

C19H22N4O3S — CID 163695403

IUPAC(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one
SMILESCOC[C@H](Nc1nc(C(=O)CC[C@H](C)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C19H22N4O3S/c1-12(24)5-6-16(25)17-18-14(7-9-27-18)21-19(23-17)22-15(11-26-2)13-4-3-8-20-10-13/h3-4,7-10,12,15,24H,5-6,11H2,1-2H3,(H,21,22,23)/t12-,15-/m0/s1
InChIKeyJWNKAVIEGVJFBQ-WFASDCNBSA-N
MW386.48 g/mol
LogP3.23
Rot. Bonds9

About (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one

(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one (PubChem CID 163695403) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one
PubChem CID163695403
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one
SMILESCOC[C@H](Nc1nc(C(=O)CC[C@H](C)O)c2sccc2n1)c1cccnc1
InChIInChI=1S/C19H22N4O3S/c1-12(24)5-6-16(25)17-18-14(7-9-27-18)21-19(23-17)22-15(11-26-2)13-4-3-8-20-10-13/h3-4,7-10,12,15,24H,5-6,11H2,1-2H3,(H,21,22,23)/t12-,15-/m0/s1
InChIKeyJWNKAVIEGVJFBQ-WFASDCNBSA-N
XLogP3.23
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one with MolForge

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Related Compounds

ethane;N-(1-pyridin-3-ylpropyl)-2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540083
(4S)-4-hydroxy-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one
CID 162089733
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 68774317
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 166978540
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
CID 163527016
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
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230103
(5-methylfuran-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883109
N-propyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 68772018
[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanol
CID 166978521
(5-chlorothiophen-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883108

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one?
The IUPAC name of (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one (CID 163695403) is (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one.
What is the SMILES notation for (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one?
The canonical SMILES for (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one is COC[C@H](Nc1nc(C(=O)CC[C@H](C)O)c2sccc2n1)c1cccnc1.
What is the InChIKey of (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one?
The InChIKey is JWNKAVIEGVJFBQ-WFASDCNBSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12(24)5-6-16(25)17-18-14(7-9-27-18)21-19(23-17)22-15(11-26-2)13-4-3-8-20-10-13/h3-4,7-10,12,15,24H,5-6,11H2,1-2H3,(H,21,22,23)/t12-,15-/m0/s1.
What are the key properties of (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one?
(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one has a molecular weight of 386.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one is sourced from PubChem (CID 163695403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).