N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C29H28F3N9O3 — CID 154956359

About N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 154956359) has the molecular formula C29H28F3N9O3 and a molecular weight of 607.60 g/mol. Its IUPAC name is N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 154956359
• Molecular Formula: C29H28F3N9O3
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc4c(n3)-c3ccccc3N(C)C4)n2)c(OCC(F)(F)F)nc1N1CCOCC1
• InChI: InChI=1S/C29H28F3N9O3/c1-3-24(42)34-20-14-21(27(44-17-29(30,31)32)37-26(20)40-10-12-43-13-11-40)35-28-33-9-8-23(36-28)41-16-18-15-39(2)22-7-5-4-6-19(22)25(18)38-41/h3-9,14,16H,1,10-13,15,17H2,2H3,(H,34,42)(H,33,35,36)
• InChIKey: MJCOUYMHNWSULX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 154956359) is N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc4c(n3)-c3ccccc3N(C)C4)n2)c(OCC(F)(F)F)nc1N1CCOCC1.

What is the InChIKey of N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is MJCOUYMHNWSULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O3/c1-3-24(42)34-20-14-21(27(44-17-29(30,31)32)37-26(20)40-10-12-43-13-11-40)35-28-33-9-8-23(36-28)41-16-18-15-39(2)22-7-5-4-6-19(22)25(18)38-41/h3-9,14,16H,1,10-13,15,17H2,2H3,(H,34,42)(H,33,35,36).

What are the key properties of N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 607.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154956359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).