(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C45H49BrCl2N14S2 — CID 163936991

About (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 163936991) has the molecular formula C45H49BrCl2N14S2 and a molecular weight of 1000.93 g/mol. Its IUPAC name is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 163936991
• Molecular Formula: C45H49BrCl2N14S2
• Molecular Weight: 1000.93 g/mol
• Exact Mass: 998.23
• IUPAC Name: (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: Cc1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(Br)nc1Sc1ccnc(N)c1Cl
• InChI: InChI=1S/C23H26ClN7S.C22H23BrClN7S/c1-13-21(30-20(27)22(29-13)32-16-6-9-28-19(26)17(16)24)31-10-7-23(8-11-31)12-14-4-2-3-5-15(14)18(23)25;23-17-20(30-19(27)21(29-17)32-14-5-8-28-18(26)15(14)24)31-9-6-22(7-10-31)11-12-3-1-2-4-13(12)16(22)25/h2-6,9,18H,7-8,10-12,25H2,1H3,(H2,26,28)(H2,27,30);1-5,8,16H,6-7,9-11,25H2,(H2,26,28)(H2,27,30)/t18-;16-/m11/s1
• InChIKey: RNRKKOZZDZRDLI-XRXIBTDESA-N
• XLogP: 8.44
• TPSA: 239.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1000.93
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 163936991) is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Cc1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(Br)nc1Sc1ccnc(N)c1Cl.

What is the InChIKey of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is RNRKKOZZDZRDLI-XRXIBTDESA-N. The full InChI is InChI=1S/C23H26ClN7S.C22H23BrClN7S/c1-13-21(30-20(27)22(29-13)32-16-6-9-28-19(26)17(16)24)31-10-7-23(8-11-31)12-14-4-2-3-5-15(14)18(23)25;23-17-20(30-19(27)21(29-17)32-14-5-8-28-18(26)15(14)24)31-9-6-22(7-10-31)11-12-3-1-2-4-13(12)16(22)25/h2-6,9,18H,7-8,10-12,25H2,1H3,(H2,26,28)(H2,27,30);1-5,8,16H,6-7,9-11,25H2,(H2,26,28)(H2,27,30)/t18-;16-/m11/s1.

What are the key properties of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 1000.93 g/mol, XLogP of 8.44, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-bromopyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 163936991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).