2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide

C20H25ClN6O3S2 — CID 155621967

IUPAC2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccsc1CNc1ncc(Cl)c(Nc2ccc(N)cc2OC)n1
InChIInChI=1S/C20H25ClN6O3S2/c1-4-27(5-2)32(28,29)18-8-9-31-17(18)12-24-20-23-11-14(21)19(26-20)25-15-7-6-13(22)10-16(15)30-3/h6-11H,4-5,12,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyKQBVZXHHYQSWJV-UHFFFAOYSA-N
MW497.05 g/mol
LogP4.17
Rot. Bonds10

About 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide

2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide (PubChem CID 155621967) has the molecular formula C20H25ClN6O3S2 and a molecular weight of 497.05 g/mol. Its IUPAC name is 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide
PubChem CID155621967
Molecular FormulaC20H25ClN6O3S2
Molecular Weight497.05 g/mol
Exact Mass496.11
IUPAC Name2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccsc1CNc1ncc(Cl)c(Nc2ccc(N)cc2OC)n1
InChIInChI=1S/C20H25ClN6O3S2/c1-4-27(5-2)32(28,29)18-8-9-31-17(18)12-24-20-23-11-14(21)19(26-20)25-15-7-6-13(22)10-16(15)30-3/h6-11H,4-5,12,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyKQBVZXHHYQSWJV-UHFFFAOYSA-N
XLogP4.17
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.05
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
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CID 80854706
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 145195348
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175226350
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 82862437

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide?
The IUPAC name of 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide (CID 155621967) is 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide?
The canonical SMILES for 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccsc1CNc1ncc(Cl)c(Nc2ccc(N)cc2OC)n1.
What is the InChIKey of 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide?
The InChIKey is KQBVZXHHYQSWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3S2/c1-4-27(5-2)32(28,29)18-8-9-31-17(18)12-24-20-23-11-14(21)19(26-20)25-15-7-6-13(22)10-16(15)30-3/h6-11H,4-5,12,22H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide?
2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide has a molecular weight of 497.05 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-amino-2-methoxyanilino)-5-chloropyrimidin-2-yl]amino]methyl]-N,N-diethylthiophene-3-sulfonamide is sourced from PubChem (CID 155621967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).