(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one

C19H25N5O3S — CID 42420290

IUPAC(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one
SMILESCc1c(C(=O)N2CCC[C@H]2CO)sc2ncnc(N[C@H]3CCCCNC3=O)c12
InChIInChI=1S/C19H25N5O3S/c1-11-14-16(23-13-6-2-3-7-20-17(13)26)21-10-22-18(14)28-15(11)19(27)24-8-4-5-12(24)9-25/h10,12-13,25H,2-9H2,1H3,(H,20,26)(H,21,22,23)/t12-,13-/m0/s1
InChIKeySODLCZMRABBAIU-STQMWFEESA-N
MW403.51 g/mol
LogP1.68
Rot. Bonds4

About (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one

(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one (PubChem CID 42420290) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one
PubChem CID42420290
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one
SMILESCc1c(C(=O)N2CCC[C@H]2CO)sc2ncnc(N[C@H]3CCCCNC3=O)c12
InChIInChI=1S/C19H25N5O3S/c1-11-14-16(23-13-6-2-3-7-20-17(13)26)21-10-22-18(14)28-15(11)19(27)24-8-4-5-12(24)9-25/h10,12-13,25H,2-9H2,1H3,(H,20,26)(H,21,22,23)/t12-,13-/m0/s1
InChIKeySODLCZMRABBAIU-STQMWFEESA-N
XLogP1.68
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one with MolForge

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Related Compounds

[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(2-ethylpiperidin-1-yl)methanone
CID 118756583
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 42397531
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26344574
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 74238277
3-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]piperidin-2-one
CID 80817246
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94600348
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-2-one
CID 47476509
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 25292209
ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
CID 56912268

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one (CID 42420290) is (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one is Cc1c(C(=O)N2CCC[C@H]2CO)sc2ncnc(N[C@H]3CCCCNC3=O)c12.
What is the InChIKey of (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one?
The InChIKey is SODLCZMRABBAIU-STQMWFEESA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-11-14-16(23-13-6-2-3-7-20-17(13)26)21-10-22-18(14)28-15(11)19(27)24-8-4-5-12(24)9-25/h10,12-13,25H,2-9H2,1H3,(H,20,26)(H,21,22,23)/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one?
(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one has a molecular weight of 403.51 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one is sourced from PubChem (CID 42420290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).