(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide

C29H32F3N7O4 — CID 130272115

About (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide

(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide (PubChem CID 130272115) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide
• PubChem CID: 130272115
• Molecular Formula: C29H32F3N7O4
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.25
• IUPAC Name: (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide
• SMILES: C=C(C(=O)Nc1cc(O[C@@H](C)C(N)=O)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C29H32F3N7O4/c1-15-13-34-24(42-4)12-22(15)38-28-35-14-20(29(30,31)32)26(39-28)36-21-10-9-19(43-17(3)25(33)40)11-23(21)37-27(41)16(2)18-7-5-6-8-18/h9-14,17-18H,2,5-8H2,1,3-4H3,(H2,33,40)(H,37,41)(H2,34,35,36,38,39)/t17-/m0/s1
• InChIKey: ZVUWWASGBRJRGN-KRWDZBQOSA-N
• XLogP: 5.63
• TPSA: 153.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide?

The IUPAC name of (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide (CID 130272115) is (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide.

What is the SMILES notation for (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide?

The canonical SMILES for (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide is C=C(C(=O)Nc1cc(O[C@@H](C)C(N)=O)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F)C1CCCC1.

What is the InChIKey of (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide?

The InChIKey is ZVUWWASGBRJRGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c1-15-13-34-24(42-4)12-22(15)38-28-35-14-20(29(30,31)32)26(39-28)36-21-10-9-19(43-17(3)25(33)40)11-23(21)37-27(41)16(2)18-7-5-6-8-18/h9-14,17-18H,2,5-8H2,1,3-4H3,(H2,33,40)(H,37,41)(H2,34,35,36,38,39)/t17-/m0/s1.

What are the key properties of (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide?

(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide has a molecular weight of 599.61 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide is sourced from PubChem (CID 130272115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).