1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one

C26H20ClF2N5O — CID 154990789

About 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one

1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one (PubChem CID 154990789) has the molecular formula C26H20ClF2N5O and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one
• PubChem CID: 154990789
• Molecular Formula: C26H20ClF2N5O
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2C[C@H]2[C@H]1CCNc1ncnc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12
• InChI: InChI=1S/C26H20ClF2N5O/c1-2-20(35)34-18(15-10-19(15)34)8-9-30-26-16-11-31-24(23(29)25(16)32-12-33-26)14-5-3-4-13-6-7-17(28)22(27)21(13)14/h2-7,11-12,15,18-19H,1,8-10H2,(H,30,32,33)/t15-,18+,19?/m0/s1
• InChIKey: ADNVKPVSWDFLBU-APBAKZIRSA-N
• XLogP: 5.36
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one (CID 154990789) is 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2C[C@H]2[C@H]1CCNc1ncnc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12.

What is the InChIKey of 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one?

The InChIKey is ADNVKPVSWDFLBU-APBAKZIRSA-N. The full InChI is InChI=1S/C26H20ClF2N5O/c1-2-20(35)34-18(15-10-19(15)34)8-9-30-26-16-11-31-24(23(29)25(16)32-12-33-26)14-5-3-4-13-6-7-17(28)22(27)21(13)14/h2-7,11-12,15,18-19H,1,8-10H2,(H,30,32,33)/t15-,18+,19?/m0/s1.

What are the key properties of 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one?

1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one has a molecular weight of 491.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-azabicyclo[2.1.0]pentan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 154990789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).