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

C45H50Cl2N14O2S2 — CID 159289956

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

(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 159289956) has the molecular formula C45H50Cl2N14O2S2 and a molecular weight of 954.03 g/mol. Its IUPAC name is (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 159289956
• Molecular Formula: C45H50Cl2N14O2S2
• Molecular Weight: 954.03 g/mol
• Exact Mass: 952.31
• IUPAC Name: (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: COc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2.Nc1nc(N2CCC3(CC2)Cc2ccc(O)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
• InChI: InChI=1S/C23H26ClN7OS.C22H24ClN7OS/c1-32-14-3-2-13-11-23(19(25)15(13)10-14)5-8-31(9-6-23)17-12-29-22(21(27)30-17)33-16-4-7-28-20(26)18(16)24;23-17-15(3-6-27-19(17)25)32-21-20(26)29-16(11-28-21)30-7-4-22(5-8-30)10-12-1-2-13(31)9-14(12)18(22)24/h2-4,7,10,12,19H,5-6,8-9,11,25H2,1H3,(H2,26,28)(H2,27,30);1-3,6,9,11,18,31H,4-5,7-8,10,24H2,(H2,25,27)(H2,26,29)/t19-;18-/m11/s1
• InChIKey: KZZHYCGNOXZELS-QBFDXINUSA-N
• XLogP: 7.08
• TPSA: 269.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.03
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 159289956) is (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

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

The canonical SMILES for (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is COc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2.Nc1nc(N2CCC3(CC2)Cc2ccc(O)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl.

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

The InChIKey is KZZHYCGNOXZELS-QBFDXINUSA-N. The full InChI is InChI=1S/C23H26ClN7OS.C22H24ClN7OS/c1-32-14-3-2-13-11-23(19(25)15(13)10-14)5-8-31(9-6-23)17-12-29-22(21(27)30-17)33-16-4-7-28-20(26)18(16)24;23-17-15(3-6-27-19(17)25)32-21-20(26)29-16(11-28-21)30-7-4-22(5-8-30)10-12-1-2-13(31)9-14(12)18(22)24/h2-4,7,10,12,19H,5-6,8-9,11,25H2,1H3,(H2,26,28)(H2,27,30);1-3,6,9,11,18,31H,4-5,7-8,10,24H2,(H2,25,27)(H2,26,29)/t19-;18-/m11/s1.

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

(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 954.03 g/mol, XLogP of 7.08, 7 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 159289956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).