N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide

C30H31F2N7O4 — CID 121280100

About N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 121280100) has the molecular formula C30H31F2N7O4 and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 121280100
• Molecular Formula: C30H31F2N7O4
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN1CCOCC1=O
• InChI: InChI=1S/C30H31F2N7O4/c1-4-27(40)34-22-15-23(26(43-29(31)32)16-25(22)37(2)11-12-39-13-14-42-18-28(39)41)36-30-33-10-9-21(35-30)20-17-38(3)24-8-6-5-7-19(20)24/h4-10,15-17,29H,1,11-14,18H2,2-3H3,(H,34,40)(H,33,35,36)
• InChIKey: QIEAHDVMJUFVEZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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 N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide (CID 121280100) is N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN1CCOCC1=O.

What is the InChIKey of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is QIEAHDVMJUFVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O4/c1-4-27(40)34-22-15-23(26(43-29(31)32)16-25(22)37(2)11-12-39-13-14-42-18-28(39)41)36-30-33-10-9-21(35-30)20-17-38(3)24-8-6-5-7-19(20)24/h4-10,15-17,29H,1,11-14,18H2,2-3H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 591.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).