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

C16H19ClN4O3S2 — CID 144991352

IUPAC[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
SMILESNSOCC1CCC(Nc2ncncc2C(=O)c2cc(CO)c(Cl)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c17-15-10(6-22)4-13(25-15)14(23)12-5-19-8-20-16(12)21-11-2-1-9(3-11)7-24-26-18/h4-5,8-9,11,22H,1-3,6-7,18H2,(H,19,20,21)
InChIKeyDRIJAPCRYIRFQX-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.03
Rot. Bonds8

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

[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone (PubChem CID 144991352) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
PubChem CID144991352
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
SMILESNSOCC1CCC(Nc2ncncc2C(=O)c2cc(CO)c(Cl)s2)C1
InChIInChI=1S/C16H19ClN4O3S2/c17-15-10(6-22)4-13(25-15)14(23)12-5-19-8-20-16(12)21-11-2-1-9(3-11)7-24-26-18/h4-5,8-9,11,22H,1-3,6-7,18H2,(H,19,20,21)
InChIKeyDRIJAPCRYIRFQX-UHFFFAOYSA-N
XLogP3.03
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.03
H-Bond Donors ≤ 53
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'}

Analyze [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
CID 144991795
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
CID 144991659
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354445
[(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354489
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone (CID 144991352) is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone is NSOCC1CCC(Nc2ncncc2C(=O)c2cc(CO)c(Cl)s2)C1.
What is the InChIKey of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone?
The InChIKey is DRIJAPCRYIRFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c17-15-10(6-22)4-13(25-15)14(23)12-5-19-8-20-16(12)21-11-2-1-9(3-11)7-24-26-18/h4-5,8-9,11,22H,1-3,6-7,18H2,(H,19,20,21).
What are the key properties of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone?
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone has a molecular weight of 414.94 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 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]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 144991352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).