(1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine

C28H34F4N8O — CID 166075992

About (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine

(1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine (PubChem CID 166075992) has the molecular formula C28H34F4N8O and a molecular weight of 574.63 g/mol. Its IUPAC name is (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine
• PubChem CID: 166075992
• Molecular Formula: C28H34F4N8O
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.28
• IUPAC Name: (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine
• SMILES: CC(/C=C(N)\N=C\c1nc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c2cc1F)=C\C(F)(F)F
• InChI: InChI=1S/C28H34F4N8O/c1-17(12-28(30,31)32)10-23(33)34-13-22-21(29)11-20-24(36-22)37-26(41-16-27-6-2-8-40(27)9-3-7-27)38-25(20)39-14-18-4-5-19(15-39)35-18/h10-13,18-19,35H,2-9,14-16,33H2,1H3/b17-12+,23-10-,34-13+
• InChIKey: ODWHAVOIINTHPF-CAKGXQMNSA-N
• XLogP: 3.84
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine?

The IUPAC name of (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine (CID 166075992) is (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine?

The canonical SMILES for (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine is CC(/C=C(N)\N=C\c1nc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c2cc1F)=C\C(F)(F)F.

What is the InChIKey of (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine?

The InChIKey is ODWHAVOIINTHPF-CAKGXQMNSA-N. The full InChI is InChI=1S/C28H34F4N8O/c1-17(12-28(30,31)32)10-23(33)34-13-22-21(29)11-20-24(36-22)37-26(41-16-27-6-2-8-40(27)9-3-7-27)38-25(20)39-14-18-4-5-19(15-39)35-18/h10-13,18-19,35H,2-9,14-16,33H2,1H3/b17-12+,23-10-,34-13+.

What are the key properties of (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine?

(1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine has a molecular weight of 574.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine is sourced from PubChem (CID 166075992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).