[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone

C17H22N4O3S2 — CID 144991795

IUPAC[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1csc(C(=O)c2cncnc2NC2CCC(COSN)C2)c1
InChIInChI=1S/C17H22N4O3S2/c1-23-7-12-5-15(25-9-12)16(22)14-6-19-10-20-17(14)21-13-3-2-11(4-13)8-24-26-18/h5-6,9-11,13H,2-4,7-8,18H2,1H3,(H,19,20,21)
InChIKeyXPLFZQGYTOGWAJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.03
Rot. Bonds9

About [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone

[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 144991795) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID144991795
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1csc(C(=O)c2cncnc2NC2CCC(COSN)C2)c1
InChIInChI=1S/C17H22N4O3S2/c1-23-7-12-5-15(25-9-12)16(22)14-6-19-10-20-17(14)21-13-3-2-11(4-13)8-24-26-18/h5-6,9-11,13H,2-4,7-8,18H2,1H3,(H,19,20,21)
InChIKeyXPLFZQGYTOGWAJ-UHFFFAOYSA-N
XLogP3.03
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
CID 144991659
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
CID 144991352
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354265
[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654253
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone
CID 144991766
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
CID 118654268
[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118638947
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone (CID 144991795) is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone is COCc1csc(C(=O)c2cncnc2NC2CCC(COSN)C2)c1.
What is the InChIKey of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is XPLFZQGYTOGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-23-7-12-5-15(25-9-12)16(22)14-6-19-10-20-17(14)21-13-3-2-11(4-13)8-24-26-18/h5-6,9-11,13H,2-4,7-8,18H2,1H3,(H,19,20,21).
What are the key properties of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone?
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 144991795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).