(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C47H48Cl2N16O2S2 — CID 167680846

About (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 167680846) has the molecular formula C47H48Cl2N16O2S2 and a molecular weight of 1004.05 g/mol. Its IUPAC name is (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 167680846
• Molecular Formula: C47H48Cl2N16O2S2
• Molecular Weight: 1004.05 g/mol
• Exact Mass: 1002.30
• IUPAC Name: (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: COc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4ncc(Sc5ccnc(N)c5Cl)nc4[nH]3)CC1)C2.Nc1nccc(Sc2cnc3nc(N4CCC5(CC4)Cc4ccc(O)cc4[C@H]5N)[nH]c3n2)c1Cl
• InChI: InChI=1S/C24H25ClN8OS.C23H23ClN8OS/c1-34-14-3-2-13-11-24(19(26)15(13)10-14)5-8-33(9-6-24)23-31-21-22(32-23)30-17(12-29-21)35-16-4-7-28-20(27)18(16)25;24-17-15(3-6-27-19(17)26)34-16-11-28-20-21(29-16)31-22(30-20)32-7-4-23(5-8-32)10-12-1-2-13(33)9-14(12)18(23)25/h2-4,7,10,12,19H,5-6,8-9,11,26H2,1H3,(H2,27,28)(H,29,30,31,32);1-3,6,9,11,18,33H,4-5,7-8,10,25H2,(H2,26,27)(H,28,29,30,31)/t19-;18-/m11/s1
• InChIKey: VNDJFXWGYLPCEA-QBFDXINUSA-N
• XLogP: 7.67
• TPSA: 274.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1004.05
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 167680846) is (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is COc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4ncc(Sc5ccnc(N)c5Cl)nc4[nH]3)CC1)C2.Nc1nccc(Sc2cnc3nc(N4CCC5(CC4)Cc4ccc(O)cc4[C@H]5N)[nH]c3n2)c1Cl.

What is the InChIKey of (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is VNDJFXWGYLPCEA-QBFDXINUSA-N. The full InChI is InChI=1S/C24H25ClN8OS.C23H23ClN8OS/c1-34-14-3-2-13-11-24(19(26)15(13)10-14)5-8-33(9-6-24)23-31-21-22(32-23)30-17(12-29-21)35-16-4-7-28-20(27)18(16)25;24-17-15(3-6-27-19(17)26)34-16-11-28-20-21(29-16)31-22(30-20)32-7-4-23(5-8-32)10-12-1-2-13(33)9-14(12)18(23)25/h2-4,7,10,12,19H,5-6,8-9,11,26H2,1H3,(H2,27,28)(H,29,30,31,32);1-3,6,9,11,18,33H,4-5,7-8,10,25H2,(H2,26,27)(H,28,29,30,31)/t19-;18-/m11/s1.

What are the key properties of (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 1004.05 g/mol, XLogP of 7.67, 7 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 167680846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).