1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

C21H21F3N6O2 — CID 156797234

About 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156797234) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156797234
• Molecular Formula: C21H21F3N6O2
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Oc2ccc3c(n2)C(Nc2ccc(C(F)(F)F)cn2)N(C)C=N3)C1
• InChI: InChI=1S/C21H21F3N6O2/c1-3-18(31)30-9-8-14(11-30)32-17-7-5-15-19(28-17)20(29(2)12-26-15)27-16-6-4-13(10-25-16)21(22,23)24/h3-7,10,12,14,20H,1,8-9,11H2,2H3,(H,25,27)/t14-,20?/m0/s1
• InChIKey: CHYDDDYZGNLAGH-PVCZSOGJSA-N
• XLogP: 3.38
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 156797234) is 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3c(n2)C(Nc2ccc(C(F)(F)F)cn2)N(C)C=N3)C1.

What is the InChIKey of 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is CHYDDDYZGNLAGH-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-3-18(31)30-9-8-14(11-30)32-17-7-5-15-19(28-17)20(29(2)12-26-15)27-16-6-4-13(10-25-16)21(22,23)24/h3-7,10,12,14,20H,1,8-9,11H2,2H3,(H,25,27)/t14-,20?/m0/s1.

What are the key properties of 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 446.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4H-pyrido[3,2-d]pyrimidin-6-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156797234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).