N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide

C29H30F2N6O4 — CID 118913034

About N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (PubChem CID 118913034) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
• PubChem CID: 118913034
• Molecular Formula: C29H30F2N6O4
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.23
• IUPAC Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1
• InChI: InChI=1S/C29H30F2N6O4/c1-3-27(38)33-23-16-22(25(39-2)17-26(23)41-15-12-36-10-13-40-14-11-36)35-29-32-9-8-21(34-29)20-18-37(28(30)31)24-7-5-4-6-19(20)24/h3-9,16-18,28H,1,10-15H2,2H3,(H,33,38)(H,32,34,35)
• InChIKey: QDWDAUHLPJBTQI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.08
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-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (CID 118913034) is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1.

What is the InChIKey of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?

The InChIKey is QDWDAUHLPJBTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-3-27(38)33-23-16-22(25(39-2)17-26(23)41-15-12-36-10-13-40-14-11-36)35-29-32-9-8-21(34-29)20-18-37(28(30)31)24-7-5-4-6-19(20)24/h3-9,16-18,28H,1,10-15H2,2H3,(H,33,38)(H,32,34,35).

What are the key properties of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide has a molecular weight of 564.59 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 118913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).