N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C25H31N5O3S — CID 90940042

About N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 90940042) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 90940042
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: C=CC(=CC1=C(C)N(c2ccnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)n2)CCC1)OC
• InChI: InChI=1S/C25H31N5O3S/c1-4-22(33-3)16-20-6-5-15-30(18(20)2)24-13-14-26-25(29-24)28-21-9-11-23(12-10-21)34(31,32)27-17-19-7-8-19/h4,9-14,16,19,27H,1,5-8,15,17H2,2-3H3,(H,26,28,29)
• InChIKey: TVORVMIFFUAEPM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 90940042) is N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is C=CC(=CC1=C(C)N(c2ccnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)n2)CCC1)OC.

What is the InChIKey of N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is TVORVMIFFUAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-22(33-3)16-20-6-5-15-30(18(20)2)24-13-14-26-25(29-24)28-21-9-11-23(12-10-21)34(31,32)27-17-19-7-8-19/h4,9-14,16,19,27H,1,5-8,15,17H2,2-3H3,(H,26,28,29).

What are the key properties of N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 90940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).