N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide

C24H37ClIN7O4S2Si — CID 58752050

IUPACN-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide
SMILESC[Si](C)(C)CCS(=O)(=O)N=S(=O)(CCCCNc1nc(Cl)ncc1I)c1cc(N)cc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C24H37ClIN7O4S2Si/c1-40(2,3)13-12-39(36,37)32-38(35,11-7-4-8-28-22-21(26)17-29-23(25)31-22)20-15-18(27)14-19(16-20)30-24(34)33-9-5-6-10-33/h14-17H,4-13,27H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyYCXYCAAKUGYEMD-UHFFFAOYSA-N
MW742.18 g/mol
LogP5.33
Rot. Bonds12

About N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide

N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 58752050) has the molecular formula C24H37ClIN7O4S2Si and a molecular weight of 742.18 g/mol. Its IUPAC name is N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID58752050
Molecular FormulaC24H37ClIN7O4S2Si
Molecular Weight742.18 g/mol
Exact Mass741.09
IUPAC NameN-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide
SMILESC[Si](C)(C)CCS(=O)(=O)N=S(=O)(CCCCNc1nc(Cl)ncc1I)c1cc(N)cc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C24H37ClIN7O4S2Si/c1-40(2,3)13-12-39(36,37)32-38(35,11-7-4-8-28-22-21(26)17-29-23(25)31-22)20-15-18(27)14-19(16-20)30-24(34)33-9-5-6-10-33/h14-17H,4-13,27H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyYCXYCAAKUGYEMD-UHFFFAOYSA-N
XLogP5.33
TPSA159.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.18
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 91400290
3-[(2,5-dichloropyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411612
1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 71497078
CID 89198479
CID 89198479
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113411617
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
CID 89198389
CID 89198389
N-[3-[(2-chloro-5-prop-1-enylpyrimidin-4-yl)amino]propyl]cyclobutanecarboxamide
CID 91055598
N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 87267189
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide (CID 58752050) is N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide is C[Si](C)(C)CCS(=O)(=O)N=S(=O)(CCCCNc1nc(Cl)ncc1I)c1cc(N)cc(NC(=O)N2CCCC2)c1.
What is the InChIKey of N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YCXYCAAKUGYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClIN7O4S2Si/c1-40(2,3)13-12-39(36,37)32-38(35,11-7-4-8-28-22-21(26)17-29-23(25)31-22)20-15-18(27)14-19(16-20)30-24(34)33-9-5-6-10-33/h14-17H,4-13,27H2,1-3H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 742.18 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58752050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).