2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

C28H36ClN7O3S — CID 59737632

About 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 59737632) has the molecular formula C28H36ClN7O3S and a molecular weight of 586.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
• PubChem CID: 59737632
• Molecular Formula: C28H36ClN7O3S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
• SMILES: CCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1
• InChI: InChI=1S/C28H36ClN7O3S/c1-4-39-25-15-20(36-14-13-21(18-36)35(2)3)11-12-23(25)33-28-30-17-22(29)27(34-28)32-24-7-5-6-8-26(24)40(37,38)31-16-19-9-10-19/h5-8,11-12,15,17,19,21,31H,4,9-10,13-14,16,18H2,1-3H3,(H2,30,32,33,34)/t21-/m0/s1
• InChIKey: FCYIYNXEXBOECX-NRFANRHFSA-N
• XLogP: 4.84
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?

The IUPAC name of 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (CID 59737632) is 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is CCOc1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1.

What is the InChIKey of 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?

The InChIKey is FCYIYNXEXBOECX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36ClN7O3S/c1-4-39-25-15-20(36-14-13-21(18-36)35(2)3)11-12-23(25)33-28-30-17-22(29)27(34-28)32-24-7-5-6-8-26(24)40(37,38)31-16-19-9-10-19/h5-8,11-12,15,17,19,21,31H,4,9-10,13-14,16,18H2,1-3H3,(H2,30,32,33,34)/t21-/m0/s1.

What are the key properties of 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?

2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 586.16 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 59737632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).