N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H29F3N8O4S — CID 135267908

About N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267908) has the molecular formula C27H29F3N8O4S and a molecular weight of 618.64 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 135267908
• Molecular Formula: C27H29F3N8O4S
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.20
• IUPAC Name: N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N8O4S/c1-3-23(39)32-17-5-4-6-18(15-17)33-24-20(27(28,29)30)16-31-26(36-24)34-21-9-10-22(35-25(21)42-2)37-11-13-38(14-12-37)43(40,41)19-7-8-19/h3-6,9-10,15-16,19H,1,7-8,11-14H2,2H3,(H,32,39)(H2,31,33,34,36)
• InChIKey: RAYUPUOOGFEHSF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267908) is N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RAYUPUOOGFEHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O4S/c1-3-23(39)32-17-5-4-6-18(15-17)33-24-20(27(28,29)30)16-31-26(36-24)34-21-9-10-22(35-25(21)42-2)37-11-13-38(14-12-37)43(40,41)19-7-8-19/h3-6,9-10,15-16,19H,1,7-8,11-14H2,2H3,(H,32,39)(H2,31,33,34,36).

What are the key properties of N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 618.64 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).