4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane

C26H32N4O3S2 — CID 144991551

IUPAC4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane
SMILESCc1cc(C2(c3ccccc3)CCCO2)cs1.NSOCC1CCC(Nc2ncncc2C=O)C1
InChIInChI=1S/C15H16OS.C11H16N4O2S/c1-12-10-14(11-17-12)15(8-5-9-16-15)13-6-3-2-4-7-13;12-18-17-6-8-1-2-10(3-8)15-11-9(5-16)4-13-7-14-11/h2-4,6-7,10-11H,5,8-9H2,1H3;4-5,7-8,10H,1-3,6,12H2,(H,13,14,15)
InChIKeyIVWPYYSJPLJRIM-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.52
Rot. Bonds8

About 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane

4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane (PubChem CID 144991551) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane.

Molecular Properties

Compound Name4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane
PubChem CID144991551
Molecular FormulaC26H32N4O3S2
Molecular Weight512.70 g/mol
Exact Mass512.19
IUPAC Name4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane
SMILESCc1cc(C2(c3ccccc3)CCCO2)cs1.NSOCC1CCC(Nc2ncncc2C=O)C1
InChIInChI=1S/C15H16OS.C11H16N4O2S/c1-12-10-14(11-17-12)15(8-5-9-16-15)13-6-3-2-4-7-13;12-18-17-6-8-1-2-10(3-8)15-11-9(5-16)4-13-7-14-11/h2-4,6-7,10-11H,5,8-9H2,1H3;4-5,7-8,10H,1-3,6,12H2,(H,13,14,15)
InChIKeyIVWPYYSJPLJRIM-UHFFFAOYSA-N
XLogP5.52
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(methoxymethyl)thiophen-2-yl]methanone
CID 144991795
[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-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163588691
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628973
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(2S)-2-phenyloxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150216433
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991686
N-[3-(2-fluoro-2-phenylethoxy)cyclohexyl]-5-[(Z)-hydrazinylidenemethyl]pyrimidin-4-amine
CID 143007985
[(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354481
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
CID 144769938

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane?
The IUPAC name of 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane (CID 144991551) is 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane.
What is the SMILES notation for 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane?
The canonical SMILES for 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane is Cc1cc(C2(c3ccccc3)CCCO2)cs1.NSOCC1CCC(Nc2ncncc2C=O)C1.
What is the InChIKey of 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane?
The InChIKey is IVWPYYSJPLJRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS.C11H16N4O2S/c1-12-10-14(11-17-12)15(8-5-9-16-15)13-6-3-2-4-7-13;12-18-17-6-8-1-2-10(3-8)15-11-9(5-16)4-13-7-14-11/h2-4,6-7,10-11H,5,8-9H2,1H3;4-5,7-8,10H,1-3,6,12H2,(H,13,14,15).
What are the key properties of 4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane?
4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane has a molecular weight of 512.70 g/mol, XLogP of 5.52, 8 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]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane is sourced from PubChem (CID 144991551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).