2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine

C31H37Cl2FN6O4S — CID 176703829

About 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine

2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine (PubChem CID 176703829) has the molecular formula C31H37Cl2FN6O4S and a molecular weight of 679.65 g/mol. Its IUPAC name is 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine.

Molecular Properties

• Compound Name: 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine
• PubChem CID: 176703829
• Molecular Formula: C31H37Cl2FN6O4S
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.20
• IUPAC Name: 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine
• SMILES: CS(=O)(=O)C(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1
• InChI: InChI=1S/C31H37Cl2FN6O4S/c1-45(41,42)27(35)26(33)25-16-39(11-4-10-36-25)28-21-17-44-31(9-7-20-22(31)5-2-6-23(20)32)14-24(21)37-29(38-28)43-18-30-8-3-12-40(30)15-19(34)13-30/h2,5-6,19H,3-4,7-18,35H2,1H3/t19?,30-,31-/m0/s1
• InChIKey: AHPRXTRVQQGWGS-MAKHXAKRSA-N
• XLogP: 4.06
• TPSA: 123.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine?

The IUPAC name of 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine (CID 176703829) is 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine.

What is the SMILES notation for 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine?

The canonical SMILES for 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine is CS(=O)(=O)C(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1.

What is the InChIKey of 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine?

The InChIKey is AHPRXTRVQQGWGS-MAKHXAKRSA-N. The full InChI is InChI=1S/C31H37Cl2FN6O4S/c1-45(41,42)27(35)26(33)25-16-39(11-4-10-36-25)28-21-17-44-31(9-7-20-22(31)5-2-6-23(20)32)14-24(21)37-29(38-28)43-18-30-8-3-12-40(30)15-19(34)13-30/h2,5-6,19H,3-4,7-18,35H2,1H3/t19?,30-,31-/m0/s1.

What are the key properties of 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine?

2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine has a molecular weight of 679.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-2-[1-[(3S)-7-chloro-2'-[[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine is sourced from PubChem (CID 176703829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).