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

C21H24N4O3S2 — CID 144991659

IUPAC[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(Cc2csc(C(=O)c3cncnc3NC3CCC(COSN)C3)c2)o1
InChIInChI=1S/C21H24N4O3S2/c1-13-2-5-17(28-13)7-15-8-19(29-11-15)20(26)18-9-23-12-24-21(18)25-16-4-3-14(6-16)10-27-30-22/h2,5,8-9,11-12,14,16H,3-4,6-7,10,22H2,1H3,(H,23,24,25)
InChIKeyLTDCYIZXIAMPPT-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.38
Rot. Bonds9

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

[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone (PubChem CID 144991659) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
PubChem CID144991659
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(Cc2csc(C(=O)c3cncnc3NC3CCC(COSN)C3)c2)o1
InChIInChI=1S/C21H24N4O3S2/c1-13-2-5-17(28-13)7-15-8-19(29-11-15)20(26)18-9-23-12-24-21(18)25-16-4-3-14(6-16)10-27-30-22/h2,5,8-9,11-12,14,16H,3-4,6-7,10,22H2,1H3,(H,23,24,25)
InChIKeyLTDCYIZXIAMPPT-UHFFFAOYSA-N
XLogP4.38
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.38
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'}

Analyze [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]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
[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
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(5-phenylsulfanylfuran-2-yl)methanone
CID 144991368
[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654253
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354441
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone (CID 144991659) is [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone is Cc1ccc(Cc2csc(C(=O)c3cncnc3NC3CCC(COSN)C3)c2)o1.
What is the InChIKey of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is LTDCYIZXIAMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-2-5-17(28-13)7-15-8-19(29-11-15)20(26)18-9-23-12-24-21(18)25-16-4-3-14(6-16)10-27-30-22/h2,5,8-9,11-12,14,16H,3-4,6-7,10,22H2,1H3,(H,23,24,25).
What are the key properties of [4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone?
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.38, 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-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 144991659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).