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

C34H42Cl3N13S2 — CID 159581035

IUPAC(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(Cl)c1Cl.Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H20Cl2N6S.C17H22ClN7S/c18-13-10(2-6-22-14(13)19)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(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/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,24);2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t2*11-/m00/s1
InChIKeyMJABXZALICEOTE-QHUNOZLZSA-N
MW803.29 g/mol
LogP6.17
Rot. Bonds6

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

(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (PubChem CID 159581035) has the molecular formula C34H42Cl3N13S2 and a molecular weight of 803.29 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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
PubChem CID159581035
Molecular FormulaC34H42Cl3N13S2
Molecular Weight803.29 g/mol
Exact Mass801.22
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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(Cl)c1Cl.Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H20Cl2N6S.C17H22ClN7S/c18-13-10(2-6-22-14(13)19)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(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/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,24);2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t2*11-/m00/s1
InChIKeyMJABXZALICEOTE-QHUNOZLZSA-N
XLogP6.17
TPSA213.92 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.29
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
US10336774, Example 77
CID 118238297
US10336774, Example 91
CID 118247712
US10336774, Example 92
CID 118247725
(1R,5S)-3-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-azabicyclo[3.1.1]heptan-6-amine
CID 146485611
US10301278, Example 43
CID 91824784
(4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 91824790
US10336774, Example 79
CID 118238344
US10336774, Example 51
CID 118247760
US10336774, Example 27
CID 118247845

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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (CID 159581035) is (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(Cl)c1Cl.Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The InChIKey is MJABXZALICEOTE-QHUNOZLZSA-N. The full InChI is InChI=1S/C17H20Cl2N6S.C17H22ClN7S/c18-13-10(2-6-22-14(13)19)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(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/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,24);2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t2*11-/m00/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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine;(3S)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine has a molecular weight of 803.29 g/mol, XLogP of 6.17, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
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)-7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is sourced from PubChem (CID 159581035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).