(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine

C99H130Cl4N36S5 — CID 163816257

About (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine

(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine (PubChem CID 163816257) has the molecular formula C99H130Cl4N36S5 and a molecular weight of 2126.53 g/mol. Its IUPAC name is (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 163816257
• Molecular Formula: C99H130Cl4N36S5
• Molecular Weight: 2126.53 g/mol
• Exact Mass: 2122.86
• IUPAC Name: (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine
• SMILES: C/C=C1\CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C/C=C1\CCC2(CCN(c3nc(N)c(Sc4ccnc(N)c4Cl)nc3C)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)n4)c(N)n3)CC2)[C@@H]1N.CC(C)=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
• InChI: InChI=1S/2C21H28ClN7S.C20H26ClN7S.C19H24ClN7S.C18H24N8S/c1-12(2)13-3-5-21(17(13)23)6-9-29(10-7-21)15-11-27-20(19(25)28-15)30-14-4-8-26-18(24)16(14)22;1-3-13-4-6-21(16(13)23)7-10-29(11-8-21)19-12(2)27-20(18(25)28-19)30-14-5-9-26-17(24)15(14)22;1-2-12-3-5-20(16(12)22)6-9-28(10-7-20)14-11-26-19(18(24)27-14)29-13-4-8-25-17(23)15(13)21;1-11-2-4-19(15(11)21)5-8-27(9-6-19)13-10-25-18(17(23)26-13)28-12-3-7-24-16(22)14(12)20;1-11-2-4-18(14(11)19)5-8-26(9-6-18)12-10-23-16(15(20)24-12)27-13-3-7-22-17(21)25-13/h4,8,11,17H,3,5-7,9-10,23H2,1-2H3,(H2,24,26)(H2,25,28);3,5,9,16H,4,6-8,10-11,23H2,1-2H3,(H2,24,26)(H2,25,28);2,4,8,11,16H,3,5-7,9-10,22H2,1H3,(H2,23,25)(H2,24,27);3,7,10,15H,1-2,4-6,8-9,21H2,(H2,22,24)(H2,23,26);3,7,10,14H,1-2,4-6,8-9,19H2,(H2,20,24)(H2,21,22,25)/b;13-3+;12-2+;;/t17-;2*16-;15-;14-/m11111/s1
• InChIKey: NROZAOGGLHRAOH-DCSWBTOISA-N
• XLogP: 16.13
• TPSA: 612.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.53
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine (CID 163816257) is (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine is C/C=C1\CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C/C=C1\CCC2(CCN(c3nc(N)c(Sc4ccnc(N)c4Cl)nc3C)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)n4)c(N)n3)CC2)[C@@H]1N.CC(C)=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.

What is the InChIKey of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine?

The InChIKey is NROZAOGGLHRAOH-DCSWBTOISA-N. The full InChI is InChI=1S/2C21H28ClN7S.C20H26ClN7S.C19H24ClN7S.C18H24N8S/c1-12(2)13-3-5-21(17(13)23)6-9-29(10-7-21)15-11-27-20(19(25)28-15)30-14-4-8-26-18(24)16(14)22;1-3-13-4-6-21(16(13)23)7-10-29(11-8-21)19-12(2)27-20(18(25)28-19)30-14-5-9-26-17(24)15(14)22;1-2-12-3-5-20(16(12)22)6-9-28(10-7-20)14-11-26-19(18(24)27-14)29-13-4-8-25-17(23)15(13)21;1-11-2-4-19(15(11)21)5-8-27(9-6-19)13-10-25-18(17(23)26-13)28-12-3-7-24-16(22)14(12)20;1-11-2-4-18(14(11)19)5-8-26(9-6-18)12-10-23-16(15(20)24-12)27-13-3-7-22-17(21)25-13/h4,8,11,17H,3,5-7,9-10,23H2,1-2H3,(H2,24,26)(H2,25,28);3,5,9,16H,4,6-8,10-11,23H2,1-2H3,(H2,24,26)(H2,25,28);2,4,8,11,16H,3,5-7,9-10,22H2,1H3,(H2,23,25)(H2,24,27);3,7,10,15H,1-2,4-6,8-9,21H2,(H2,22,24)(H2,23,26);3,7,10,14H,1-2,4-6,8-9,19H2,(H2,20,24)(H2,21,22,25)/b;13-3+;12-2+;;/t17-;2*16-;15-;14-/m11111/s1.

What are the key properties of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine?

(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine has a molecular weight of 2126.53 g/mol, XLogP of 16.13, 15 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-(2-aminopyrimidin-4-yl)sulfanylpyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 163816257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).