[1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide

C29H34ClFN6O2 — CID 169145549

About [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide

[1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide (PubChem CID 169145549) has the molecular formula C29H34ClFN6O2 and a molecular weight of 553.08 g/mol. Its IUPAC name is [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide.

Molecular Properties

• Compound Name: [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide
• PubChem CID: 169145549
• Molecular Formula: C29H34ClFN6O2
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.24
• IUPAC Name: [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide
• SMILES: N#CNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
• InChI: InChI=1S/C29H34ClFN6O2/c30-24-6-1-5-23-21(24)7-9-29(23)13-25-22(16-39-29)26(36-10-2-4-20(15-36)33-18-32)35-27(34-25)38-17-28-8-3-11-37(28)14-19(31)12-28/h1,5-6,19-20,33H,2-4,7-17H2/t19-,20?,28+,29?/m1/s1
• InChIKey: NSIPCVLMWBGWGT-SSPOUZMTSA-N
• XLogP: 4.04
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide?

The IUPAC name of [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide (CID 169145549) is [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide.

What is the SMILES notation for [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide?

The canonical SMILES for [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide is N#CNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1.

What is the InChIKey of [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide?

The InChIKey is NSIPCVLMWBGWGT-SSPOUZMTSA-N. The full InChI is InChI=1S/C29H34ClFN6O2/c30-24-6-1-5-23-21(24)7-9-29(23)13-25-22(16-39-29)26(36-10-2-4-20(15-36)33-18-32)35-27(34-25)38-17-28-8-3-11-37(28)14-19(31)12-28/h1,5-6,19-20,33H,2-4,7-17H2/t19-,20?,28+,29?/m1/s1.

What are the key properties of [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide?

[1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide has a molecular weight of 553.08 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]cyanamide is sourced from PubChem (CID 169145549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).