methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate

C18H23IN4O2S — CID 178057022

IUPACmethyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(NC3CCN(C)CC3)ncc2C)cn1SI
InChIInChI=1S/C18H23IN4O2S/c1-12-10-20-17(21-14-4-6-22(2)7-5-14)9-15(12)13-8-16(18(24)25-3)23(11-13)26-19/h8-11,14H,4-7H2,1-3H3,(H,20,21)
InChIKeyCBEITFCYCKXULR-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.00
Rot. Bonds5

About methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate

methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate (PubChem CID 178057022) has the molecular formula C18H23IN4O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate
PubChem CID178057022
Molecular FormulaC18H23IN4O2S
Molecular Weight486.38 g/mol
Exact Mass486.06
IUPAC Namemethyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(NC3CCN(C)CC3)ncc2C)cn1SI
InChIInChI=1S/C18H23IN4O2S/c1-12-10-20-17(21-14-4-6-22(2)7-5-14)9-15(12)13-8-16(18(24)25-3)23(11-13)26-19/h8-11,14H,4-7H2,1-3H3,(H,20,21)
InChIKeyCBEITFCYCKXULR-UHFFFAOYSA-N
XLogP4.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
CID 135139408
methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056985
4-methoxy-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 115922912
5-methyl-2-N-(1-methylpyrrolidin-3-yl)pyridine-2,4-diamine
CID 83266421
1-methyl-N-(5-methyl-1H-pyrazol-3-yl)piperidin-4-amine
CID 83484509
methyl 4-methyl-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-2-carboxylate
CID 66285041
N-(4-methylphenyl)-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 133383281
4-(5-cyclopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 42635126
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126887972
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594

Frequently Asked Questions

What is the IUPAC name of methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate (CID 178057022) is methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2cc(NC3CCN(C)CC3)ncc2C)cn1SI.
What is the InChIKey of methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate?
The InChIKey is CBEITFCYCKXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN4O2S/c1-12-10-20-17(21-14-4-6-22(2)7-5-14)9-15(12)13-8-16(18(24)25-3)23(11-13)26-19/h8-11,14H,4-7H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate?
methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate has a molecular weight of 486.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate is sourced from PubChem (CID 178057022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).