N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide

C27H36F2N6O2S2 — CID 176963922

About N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide

N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide (PubChem CID 176963922) has the molecular formula C27H36F2N6O2S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide.

Molecular Properties

• Compound Name: N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide
• PubChem CID: 176963922
• Molecular Formula: C27H36F2N6O2S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide
• SMILES: C=C(C)S/C(=C(/Oc1ccc(NS(=O)C(F)F)nc1C1CC1)C(C)CC)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C27H36F2N6O2S2/c1-5-17(4)24(37-21-10-11-22(35-39(36)26(28)29)34-23(21)18-8-9-18)25(38-16(2)3)20-12-14-31-27(33-20)32-19-7-6-13-30-15-19/h10-12,14,17-19,26,30H,2,5-9,13,15H2,1,3-4H3,(H,34,35)(H,31,32,33)/b25-24+
• InChIKey: QWQWXBZLNWOGJY-OCOZRVBESA-N
• XLogP: 6.27
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide?

The IUPAC name of N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide (CID 176963922) is N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide.

What is the SMILES notation for N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide?

The canonical SMILES for N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide is C=C(C)S/C(=C(/Oc1ccc(NS(=O)C(F)F)nc1C1CC1)C(C)CC)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide?

The InChIKey is QWQWXBZLNWOGJY-OCOZRVBESA-N. The full InChI is InChI=1S/C27H36F2N6O2S2/c1-5-17(4)24(37-21-10-11-22(35-39(36)26(28)29)34-23(21)18-8-9-18)25(38-16(2)3)20-12-14-31-27(33-20)32-19-7-6-13-30-15-19/h10-12,14,17-19,26,30H,2,5-9,13,15H2,1,3-4H3,(H,34,35)(H,31,32,33)/b25-24+.

What are the key properties of N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide?

N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide has a molecular weight of 578.76 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyclopropyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]-1,1-difluoromethanesulfinamide is sourced from PubChem (CID 176963922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).