2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide

C25H31ClN6O5S — CID 11577707

IUPAC2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C25H31ClN6O5S/c1-35-13-5-10-28-38(33,34)23-7-4-3-6-21(23)29-24-19(26)17-27-25(31-24)30-20-9-8-18(16-22(20)36-2)32-11-14-37-15-12-32/h3-4,6-9,16-17,28H,5,10-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyFBURLHBFROUUAA-UHFFFAOYSA-N
MW563.08 g/mol
LogP3.78
Rot. Bonds12

About 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 11577707) has the molecular formula C25H31ClN6O5S and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID11577707
Molecular FormulaC25H31ClN6O5S
Molecular Weight563.08 g/mol
Exact Mass562.18
IUPAC Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C25H31ClN6O5S/c1-35-13-5-10-28-38(33,34)23-7-4-3-6-21(23)29-24-19(26)17-27-25(31-24)30-20-9-8-18(16-22(20)36-2)32-11-14-37-15-12-32/h3-4,6-9,16-17,28H,5,10-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyFBURLHBFROUUAA-UHFFFAOYSA-N
XLogP3.78
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide (CID 11577707) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is FBURLHBFROUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O5S/c1-35-13-5-10-28-38(33,34)23-7-4-3-6-21(23)29-24-19(26)17-27-25(31-24)30-20-9-8-18(16-22(20)36-2)32-11-14-37-15-12-32/h3-4,6-9,16-17,28H,5,10-15H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide?
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 563.08 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 11577707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).