[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone

C22H32N4O2S2 — CID 144991766

IUPAC[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone
SMILESCCC(CCNc1ncncc1C(=O)c1cc(CC2CCCCC2)cs1)COSN
InChIInChI=1S/C22H32N4O2S2/c1-2-16(13-28-30-23)8-9-25-22-19(12-24-15-26-22)21(27)20-11-18(14-29-20)10-17-6-4-3-5-7-17/h11-12,14-17H,2-10,13,23H2,1H3,(H,24,25,26)
InChIKeyCYSIPDCADRUECR-UHFFFAOYSA-N
MW448.66 g/mol
LogP5.26
Rot. Bonds12

About [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone

[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone (PubChem CID 144991766) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone
PubChem CID144991766
Molecular FormulaC22H32N4O2S2
Molecular Weight448.66 g/mol
Exact Mass448.20
IUPAC Name[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone
SMILESCCC(CCNc1ncncc1C(=O)c1cc(CC2CCCCC2)cs1)COSN
InChIInChI=1S/C22H32N4O2S2/c1-2-16(13-28-30-23)8-9-25-22-19(12-24-15-26-22)21(27)20-11-18(14-29-20)10-17-6-4-3-5-7-17/h11-12,14-17H,2-10,13,23H2,1H3,(H,24,25,26)
InChIKeyCYSIPDCADRUECR-UHFFFAOYSA-N
XLogP5.26
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)pentylamino]pyrimidin-5-yl]-[4-[(3-chloro-4-methylphenyl)methyl]thiophen-2-yl]methanone
CID 144991404
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 144991411
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)thiophen-2-yl]methanone
CID 144991795
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-[(5-methylfuran-2-yl)methyl]thiophen-2-yl]methanone
CID 144991659
carbanide;[4-(cyclohexen-1-ylmethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[(1R,2S,4R)-4-[[5-[4-(cyclohexylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-(cyclohexylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-(cyclohexylmethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;molecular hydrogen;palladium
CID 159342355
[4-[3-[[amino(methyl)amino]sulfanylperoxymethyl]pentylamino]pyrimidin-5-yl]-[5-chloro-4-[hydroxy(phenyl)methyl]thiophen-2-yl]methanone;sulfane
CID 144991455
[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-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
CID 144991352
[(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-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354265

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone (CID 144991766) is [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone is CCC(CCNc1ncncc1C(=O)c1cc(CC2CCCCC2)cs1)COSN.
What is the InChIKey of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone?
The InChIKey is CYSIPDCADRUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-2-16(13-28-30-23)8-9-25-22-19(12-24-15-26-22)21(27)20-11-18(14-29-20)10-17-6-4-3-5-7-17/h11-12,14-17H,2-10,13,23H2,1H3,(H,24,25,26).
What are the key properties of [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone?
[4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone has a molecular weight of 448.66 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminosulfanyloxymethyl)pentylamino]pyrimidin-5-yl]-[4-(cyclohexylmethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 144991766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).