3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C25H30N6O4S — CID 91343787

IUPAC3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C25H30N6O4S/c1-17(2)30-36(33,34)22-6-4-5-21(15-22)27-23-18(3)16-26-25(29-23)28-20-9-7-19(8-10-20)24(32)31-11-13-35-14-12-31/h4-10,15-17,30H,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUZQIYTBUOGMQHJ-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.43
Rot. Bonds8

About 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 91343787) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID91343787
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C25H30N6O4S/c1-17(2)30-36(33,34)22-6-4-5-21(15-22)27-23-18(3)16-26-25(29-23)28-20-9-7-19(8-10-20)24(32)31-11-13-35-14-12-31/h4-10,15-17,30H,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUZQIYTBUOGMQHJ-UHFFFAOYSA-N
XLogP3.43
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 143453109
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 163899257
[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 68754670
4-(morpholine-4-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 27258350
N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196179
N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 176779965
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 91343787) is 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UZQIYTBUOGMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-17(2)30-36(33,34)22-6-4-5-21(15-22)27-23-18(3)16-26-25(29-23)28-20-9-7-19(8-10-20)24(32)31-11-13-35-14-12-31/h4-10,15-17,30H,11-14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91343787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).