[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane

C23H30ClN5O4S3 — CID 144991455

IUPAC[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane
SMILESCCC(CCNc1ncncc1C(=O)c1cc(C(O)c2ccccc2)c(Cl)s1)COOSN(C)N.S
InChIInChI=1S/C23H28ClN5O4S2.H2S/c1-3-15(13-32-33-35-29(2)25)9-10-27-23-18(12-26-14-28-23)21(31)19-11-17(22(24)34-19)20(30)16-7-5-4-6-8-16;/h4-8,11-12,14-15,20,30H,3,9-10,13,25H2,1-2H3,(H,26,27,28);1H2
InChIKeyKTSMJHAAMVQHGJ-UHFFFAOYSA-N
MW572.18 g/mol
LogP4.76
Rot. Bonds14

About [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane

[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane (PubChem CID 144991455) has the molecular formula C23H30ClN5O4S3 and a molecular weight of 572.18 g/mol. Its IUPAC name is [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane.

Molecular Properties

Compound Name[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane
PubChem CID144991455
Molecular FormulaC23H30ClN5O4S3
Molecular Weight572.18 g/mol
Exact Mass571.11
IUPAC Name[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane
SMILESCCC(CCNc1ncncc1C(=O)c1cc(C(O)c2ccccc2)c(Cl)s1)COOSN(C)N.S
InChIInChI=1S/C23H28ClN5O4S2.H2S/c1-3-15(13-32-33-35-29(2)25)9-10-27-23-18(12-26-14-28-23)21(31)19-11-17(22(24)34-19)20(30)16-7-5-4-6-8-16;/h4-8,11-12,14-15,20,30H,3,9-10,13,25H2,1-2H3,(H,26,27,28);1H2
InChIKeyKTSMJHAAMVQHGJ-UHFFFAOYSA-N
XLogP4.76
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane?
The IUPAC name of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane (CID 144991455) is [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane.
What is the SMILES notation for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane?
The canonical SMILES for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane is CCC(CCNc1ncncc1C(=O)c1cc(C(O)c2ccccc2)c(Cl)s1)COOSN(C)N.S.
What is the InChIKey of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane?
The InChIKey is KTSMJHAAMVQHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4S2.H2S/c1-3-15(13-32-33-35-29(2)25)9-10-27-23-18(12-26-14-28-23)21(31)19-11-17(22(24)34-19)20(30)16-7-5-4-6-8-16;/h4-8,11-12,14-15,20,30H,3,9-10,13,25H2,1-2H3,(H,26,27,28);1H2.
What are the key properties of [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane?
[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane has a molecular weight of 572.18 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane is sourced from PubChem (CID 144991455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).