2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C30H38ClN7O4S — CID 58235785

IUPAC2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C30H38ClN7O4S/c1-3-42-26-19-21(29(39)38-17-13-22(14-18-38)37-15-7-4-8-16-37)11-12-24(26)35-30-33-20-23(31)28(36-30)34-25-9-5-6-10-27(25)43(40,41)32-2/h5-6,9-12,19-20,22,32H,3-4,7-8,13-18H2,1-2H3,(H2,33,34,35,36)
InChIKeyUVCAOWFTHZZKKA-UHFFFAOYSA-N
MW628.20 g/mol
LogP5.01
Rot. Bonds10

About 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235785) has the molecular formula C30H38ClN7O4S and a molecular weight of 628.20 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID58235785
Molecular FormulaC30H38ClN7O4S
Molecular Weight628.20 g/mol
Exact Mass627.24
IUPAC Name2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C30H38ClN7O4S/c1-3-42-26-19-21(29(39)38-17-13-22(14-18-38)37-15-7-4-8-16-37)11-12-24(26)35-30-33-20-23(31)28(36-30)34-25-9-5-6-10-27(25)43(40,41)32-2/h5-6,9-12,19-20,22,32H,3-4,7-8,13-18H2,1-2H3,(H2,33,34,35,36)
InChIKeyUVCAOWFTHZZKKA-UHFFFAOYSA-N
XLogP5.01
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.20
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235785) is 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is UVCAOWFTHZZKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4S/c1-3-42-26-19-21(29(39)38-17-13-22(14-18-38)37-15-7-4-8-16-37)11-12-24(26)35-30-33-20-23(31)28(36-30)34-25-9-5-6-10-27(25)43(40,41)32-2/h5-6,9-12,19-20,22,32H,3-4,7-8,13-18H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 628.20 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).