(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

C38H52Cl2N14S2 — CID 159115435

IUPAC(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C[C@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/2C19H26ClN7S/c2*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/h2*3,7,10-11,15H,2,4-6,8-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,15+;11-,15-/m01/s1
InChIKeyKFADAWYWGWHHHA-IJYSPAFQSA-N
MW839.97 g/mol
LogP6.37
Rot. Bonds6

About (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 159115435) has the molecular formula C38H52Cl2N14S2 and a molecular weight of 839.97 g/mol. Its IUPAC name is (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID159115435
Molecular FormulaC38H52Cl2N14S2
Molecular Weight839.97 g/mol
Exact Mass838.33
IUPAC Name(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C[C@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/2C19H26ClN7S/c2*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/h2*3,7,10-11,15H,2,4-6,8-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,15+;11-,15-/m01/s1
InChIKeyKFADAWYWGWHHHA-IJYSPAFQSA-N
XLogP6.37
TPSA239.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.97
LogP ≤ 56.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-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

Sitneprotafib
CID 142434183
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
US10858359, Example 74
CID 132223029
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-amine
CID 135337362
(2R)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-amine
CID 135337592
US10934302, Example 87
CID 142433994
(7S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-amine
CID 155385218
(5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300
US10336774, Example 77
CID 118238297
US10336774, Example 91
CID 118247712
US10336774, Example 92
CID 118247725

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (CID 159115435) is (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is C[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C[C@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KFADAWYWGWHHHA-IJYSPAFQSA-N. The full InChI is InChI=1S/2C19H26ClN7S/c2*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/h2*3,7,10-11,15H,2,4-6,8-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,15+;11-,15-/m01/s1.
What are the key properties of (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
(3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 839.97 g/mol, XLogP of 6.37, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine;(3R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 159115435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).