(E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal

C25H22ClF3N6O2 — CID 166538801

About (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal

(E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal (PubChem CID 166538801) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
• PubChem CID: 166538801
• Molecular Formula: C25H22ClF3N6O2
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.14
• IUPAC Name: (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
• SMILES: O=C/C=C/N1C[C@@H]2C[C@H]1CN2c1nc2c(Nc3ccc(OCC4(F)CC4)c(Cl)c3F)ncnc2cc1F
• InChI: InChI=1S/C25H22ClF3N6O2/c26-20-19(37-12-25(29)4-5-25)3-2-17(21(20)28)32-23-22-18(30-13-31-23)9-16(27)24(33-22)35-11-14-8-15(35)10-34(14)6-1-7-36/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,30,31,32)/b6-1+/t14-,15-/m0/s1
• InChIKey: IFMMUSZRFQXNPF-LFIOSBDTSA-N
• XLogP: 4.56
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?

The IUPAC name of (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal (CID 166538801) is (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal.

What is the SMILES notation for (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?

The canonical SMILES for (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal is O=C/C=C/N1C[C@@H]2C[C@H]1CN2c1nc2c(Nc3ccc(OCC4(F)CC4)c(Cl)c3F)ncnc2cc1F.

What is the InChIKey of (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?

The InChIKey is IFMMUSZRFQXNPF-LFIOSBDTSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c26-20-19(37-12-25(29)4-5-25)3-2-17(21(20)28)32-23-22-18(30-13-31-23)9-16(27)24(33-22)35-11-14-8-15(35)10-34(14)6-1-7-36/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,30,31,32)/b6-1+/t14-,15-/m0/s1.

What are the key properties of (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?

(E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal has a molecular weight of 530.94 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal is sourced from PubChem (CID 166538801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).