[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone

C23H28N6O3S — CID 144769938

IUPAC[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
SMILESCN(N)SOOCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C1
InChIInChI=1S/C23H28N6O3S/c1-28(24)33-32-31-15-18-7-8-20(11-18)27-23-21(12-25-16-26-23)22(30)19-9-10-29(14-19)13-17-5-3-2-4-6-17/h2-6,9-10,12,14,16,18,20H,7-8,11,13,15,24H2,1H3,(H,25,26,27)
InChIKeyWDHQSRAJRFBNRD-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.45
Rot. Bonds11

About [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone

[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone (PubChem CID 144769938) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
PubChem CID144769938
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
SMILESCN(N)SOOCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C1
InChIInChI=1S/C23H28N6O3S/c1-28(24)33-32-31-15-18-7-8-20(11-18)27-23-21(12-25-16-26-23)22(30)19-9-10-29(14-19)13-17-5-3-2-4-6-17/h2-6,9-10,12,14,16,18,20H,7-8,11,13,15,24H2,1H3,(H,25,26,27)
InChIKeyWDHQSRAJRFBNRD-UHFFFAOYSA-N
XLogP3.45
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone
CID 144770047
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
N-[(1S)-3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]-2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;sulfane
CID 139471956
[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123453985
[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150198034
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(5-phenylsulfanylfuran-2-yl)methanone
CID 144991368
[(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]-(1H-pyrrol-3-yl)methanone
CID 144769913
[4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 123684943

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone?
The IUPAC name of [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone (CID 144769938) is [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone?
The canonical SMILES for [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone is CN(N)SOOCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C1.
What is the InChIKey of [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone?
The InChIKey is WDHQSRAJRFBNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-28(24)33-32-31-15-18-7-8-20(11-18)27-23-21(12-25-16-26-23)22(30)19-9-10-29(14-19)13-17-5-3-2-4-6-17/h2-6,9-10,12,14,16,18,20H,7-8,11,13,15,24H2,1H3,(H,25,26,27).
What are the key properties of [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone?
[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone has a molecular weight of 468.58 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone is sourced from PubChem (CID 144769938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).