[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C21H24N4O3S — CID 42397531

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N4CCC[C@H]4CO)c(C)c23)c1
InChIInChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-3-7-16(9-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-4-6-15(25)11-26/h3,5,7,9,12,15,26H,4,6,8,10-11H2,1-2H3,(H,22,23,24)/t15-/m0/s1
InChIKeyFEHHUYLGDLUEFA-HNNXBMFYSA-N
MW412.52 g/mol
LogP3.22
Rot. Bonds6

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 42397531) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID42397531
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N4CCC[C@H]4CO)c(C)c23)c1
InChIInChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-3-7-16(9-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-4-6-15(25)11-26/h3,5,7,9,12,15,26H,4,6,8,10-11H2,1-2H3,(H,22,23,24)/t15-/m0/s1
InChIKeyFEHHUYLGDLUEFA-HNNXBMFYSA-N
XLogP3.22
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
CID 45165663
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(2-ethylpiperidin-1-yl)methanone
CID 118756583
[4-(2-methoxyethyl)piperazin-1-yl]-[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 29219263
[4-[(2-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45166956
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
CID 45237219
(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one
CID 42420290
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45166699
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
N-(2-hydroxyethyl)-4-[2-(3-methoxyphenyl)ethylamino]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25293666

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 42397531) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is COc1cccc(CNc2ncnc3sc(C(=O)N4CCC[C@H]4CO)c(C)c23)c1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is FEHHUYLGDLUEFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-3-7-16(9-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-4-6-15(25)11-26/h3,5,7,9,12,15,26H,4,6,8,10-11H2,1-2H3,(H,22,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 412.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42397531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).