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

C28H27F2N9O3 — CID 154956501

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

N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (PubChem CID 154956501) has the molecular formula C28H27F2N9O3 and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
• PubChem CID: 154956501
• Molecular Formula: C28H27F2N9O3
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc4c(n3)-c3ccccc3N(C)C4)n2)c(OC(F)F)nc1N1CCOCC1
• InChI: InChI=1S/C28H27F2N9O3/c1-3-23(40)32-19-14-20(26(42-27(29)30)35-25(19)38-10-12-41-13-11-38)33-28-31-9-8-22(34-28)39-16-17-15-37(2)21-7-5-4-6-18(21)24(17)36-39/h3-9,14,16,27H,1,10-13,15H2,2H3,(H,32,40)(H,31,33,34)
• InChIKey: OBCXTNRRPBHUDK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	3.98
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-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide (CID 154956501) is N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide.

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

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

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

The InChIKey is OBCXTNRRPBHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N9O3/c1-3-23(40)32-19-14-20(26(42-27(29)30)35-25(19)38-10-12-41-13-11-38)33-28-31-9-8-22(34-28)39-16-17-15-37(2)21-7-5-4-6-18(21)24(17)36-39/h3-9,14,16,27H,1,10-13,15H2,2H3,(H,32,40)(H,31,33,34).

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

N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide has a molecular weight of 575.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(difluoromethoxy)-5-[[4-(5-methyl-4H-pyrazolo[4,3-c]quinolin-2-yl)pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154956501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).