N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C33H38F2N8O3 — CID 146498172

About N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498172) has the molecular formula C33H38F2N8O3 and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498172
• Molecular Formula: C33H38F2N8O3
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
• InChI: InChI=1S/C33H38F2N8O3/c1-5-32(44)40-26-13-27(39-31-14-25(36-19-37-31)22-6-7-23-16-38-41(4)28(23)12-22)30(46-33(34)35)15-29(26)42-10-8-24(9-11-42)43-17-20(2)45-21(3)18-43/h5-7,12-16,19-21,24,33H,1,8-11,17-18H2,2-4H3,(H,40,44)(H,36,37,39)/t20-,21+
• InChIKey: GYSBENYKHHAIPH-OYRHEFFESA-N
• XLogP: 5.58
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498172) is N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1.

What is the InChIKey of N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GYSBENYKHHAIPH-OYRHEFFESA-N. The full InChI is InChI=1S/C33H38F2N8O3/c1-5-32(44)40-26-13-27(39-31-14-25(36-19-37-31)22-6-7-23-16-38-41(4)28(23)12-22)30(46-33(34)35)15-29(26)42-10-8-24(9-11-42)43-17-20(2)45-21(3)18-43/h5-7,12-16,19-21,24,33H,1,8-11,17-18H2,2-4H3,(H,40,44)(H,36,37,39)/t20-,21+.

What are the key properties of N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 632.72 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).