(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-carbonitrile

C23H23ClN8S — CID 142434087

IUPAC(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-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIInChI=1S/C23H23ClN8S/c24-18-16(3-6-29-20(18)27)33-22-21(28)31-17(12-30-22)32-7-4-23(5-8-32)10-14-2-1-13(11-25)9-15(14)19(23)26/h1-3,6,9,12,19H,4-5,7-8,10,26H2,(H2,27,29)(H2,28,31)/t19-/m1/s1
InChIKeyRSQTZOHFOYJHFU-LJQANCHMSA-N
MW479.01 g/mol
LogP3.55
Rot. Bonds3

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-carbonitrile

(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-carbonitrile (PubChem CID 142434087) has the molecular formula C23H23ClN8S and a molecular weight of 479.01 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-carbonitrile.

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-carbonitrile
PubChem CID142434087
Molecular FormulaC23H23ClN8S
Molecular Weight479.01 g/mol
Exact Mass478.15
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-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIInChI=1S/C23H23ClN8S/c24-18-16(3-6-29-20(18)27)33-22-21(28)31-17(12-30-22)32-7-4-23(5-8-32)10-14-2-1-13(11-25)9-15(14)19(23)26/h1-3,6,9,12,19H,4-5,7-8,10,26H2,(H2,27,29)(H2,28,31)/t19-/m1/s1
InChIKeyRSQTZOHFOYJHFU-LJQANCHMSA-N
XLogP3.55
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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-carbonitrile with MolForge

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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-carbonitrile?
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-carbonitrile (CID 142434087) 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-carbonitrile.
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-carbonitrile?
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-carbonitrile is N#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2.
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-carbonitrile?
The InChIKey is RSQTZOHFOYJHFU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClN8S/c24-18-16(3-6-29-20(18)27)33-22-21(28)31-17(12-30-22)32-7-4-23(5-8-32)10-14-2-1-13(11-25)9-15(14)19(23)26/h1-3,6,9,12,19H,4-5,7-8,10,26H2,(H2,27,29)(H2,28,31)/t19-/m1/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-carbonitrile?
(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-carbonitrile has a molecular weight of 479.01 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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-carbonitrile is sourced from PubChem (CID 142434087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).