N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide

C25H31Cl2F2N5O2S2 — CID 176963663

About N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide

N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide (PubChem CID 176963663) has the molecular formula C25H31Cl2F2N5O2S2 and a molecular weight of 606.59 g/mol. Its IUPAC name is N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide.

Molecular Properties

• Compound Name: N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide
• PubChem CID: 176963663
• Molecular Formula: C25H31Cl2F2N5O2S2
• Molecular Weight: 606.59 g/mol
• Exact Mass: 605.13
• IUPAC Name: N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide
• SMILES: C=C(C)S/C(=C(/Oc1ccc(NS(=O)C(F)F)c(Cl)c1Cl)C(C)CC)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C25H31Cl2F2N5O2S2/c1-5-15(4)22(36-19-9-8-17(20(26)21(19)27)34-38(35)24(28)29)23(37-14(2)3)18-10-12-31-25(33-18)32-16-7-6-11-30-13-16/h8-10,12,15-16,24,30,34H,2,5-7,11,13H2,1,3-4H3,(H,31,32,33)/b23-22+
• InChIKey: XXDUVKFXYIDCAC-GHVJWSGMSA-N
• XLogP: 7.31
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The IUPAC name of N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide (CID 176963663) is N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide.

What is the SMILES notation for N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The canonical SMILES for N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide is C=C(C)S/C(=C(/Oc1ccc(NS(=O)C(F)F)c(Cl)c1Cl)C(C)CC)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The InChIKey is XXDUVKFXYIDCAC-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H31Cl2F2N5O2S2/c1-5-15(4)22(36-19-9-8-17(20(26)21(19)27)34-38(35)24(28)29)23(37-14(2)3)18-10-12-31-25(33-18)32-16-7-6-11-30-13-16/h8-10,12,15-16,24,30,34H,2,5-7,11,13H2,1,3-4H3,(H,31,32,33)/b23-22+.

What are the key properties of N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide has a molecular weight of 606.59 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-dichloro-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide is sourced from PubChem (CID 176963663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).