2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

C17H18ClN5O2S2 — CID 145195348

IUPAC2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1sccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl
InChIInChI=1S/C17H18ClN5O2S2/c1-10(2)27(24,25)16-14(6-7-26-16)22-15-13(18)9-20-17(23-15)21-12-5-3-4-11(19)8-12/h3-10H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyFMERLHOQQLHSDY-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.44
Rot. Bonds6

About 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (PubChem CID 145195348) has the molecular formula C17H18ClN5O2S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
PubChem CID145195348
Molecular FormulaC17H18ClN5O2S2
Molecular Weight423.95 g/mol
Exact Mass423.06
IUPAC Name2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1sccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl
InChIInChI=1S/C17H18ClN5O2S2/c1-10(2)27(24,25)16-14(6-7-26-16)22-15-13(18)9-20-17(23-15)21-12-5-3-4-11(19)8-12/h3-10H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyFMERLHOQQLHSDY-UHFFFAOYSA-N
XLogP4.44
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide
CID 145195299
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195257
2-amino-N-[4-[[5-fluoro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 145195215
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide
CID 145195287
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (CID 145195348) is 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1sccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.
What is the InChIKey of 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The InChIKey is FMERLHOQQLHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S2/c1-10(2)27(24,25)16-14(6-7-26-16)22-15-13(18)9-20-17(23-15)21-12-5-3-4-11(19)8-12/h3-10H,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 423.95 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145195348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).