(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine

(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine (PubChem CID 159467026) has the molecular formula C52H62Cl5N17S3 and a molecular weight of 1198.65 g/mol. Its IUPAC name is (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine.

Molecular Properties

Compound Name	(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine
PubChem CID	159467026
Molecular Formula	C52H62Cl5N17S3
Molecular Weight	1198.65 g/mol
Exact Mass	1195.30
IUPAC Name	(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine
SMILES	C[C@H]1CCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2.Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl.Nc1nc(N2CC[C@@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl
InChI	InChI=1S/C18H21Cl2N5S.C17H19Cl2N5S.C17H22ClN7S/c1-11-2-4-18(11)5-8-25(9-6-18)13-10-23-17(16(21)24-13)26-12-3-7-22-15(20)14(12)19;18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20;18-13-10(2-6-22-14(13)20)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(17)19/h3,7,10-11H,2,4-6,8-9H2,1H3,(H2,21,24);1-3,8,12H,4-7,9,20H2,(H2,21,23);2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t11-;12-,17-;11-/m000/s1
InChIKey	LVHWUFGEDYLBNU-UEIMAEMVSA-N
XLogP	11.31
TPSA	268.96 Å²
H-Bond Donors	6
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.65
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine?

The IUPAC name of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine (CID 159467026) is (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine.

What is the SMILES notation for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine?

The canonical SMILES for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine is C[C@H]1CCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2.Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl.Nc1nc(N2CC[C@@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl.

What is the InChIKey of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine?

The InChIKey is LVHWUFGEDYLBNU-UEIMAEMVSA-N. The full InChI is InChI=1S/C18H21Cl2N5S.C17H19Cl2N5S.C17H22ClN7S/c1-11-2-4-18(11)5-8-25(9-6-18)13-10-23-17(16(21)24-13)26-12-3-7-22-15(20)14(12)19;18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20;18-13-10(2-6-22-14(13)20)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(17)19/h3,7,10-11H,2,4-6,8-9H2,1H3,(H2,21,24);1-3,8,12H,4-7,9,20H2,(H2,21,23);2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t11-;12-,17-;11-/m000/s1.

What are the key properties of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine?

Where does this data come from?

All data for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;3-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine is sourced from PubChem (CID 159467026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).