(6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine

C26H28ClN9S — CID 167048036

About (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine

(6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine (PubChem CID 167048036) has the molecular formula C26H28ClN9S and a molecular weight of 534.09 g/mol. Its IUPAC name is (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine.

Molecular Properties

• Compound Name: (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine
• PubChem CID: 167048036
• Molecular Formula: C26H28ClN9S
• Molecular Weight: 534.09 g/mol
• Exact Mass: 533.19
• IUPAC Name: (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine
• SMILES: CN(C)Cc1nc2c(s1)[C@@H](N)C1(CCN(c3nc4ccc(-c5ccnc(N)c5Cl)c5ncc3n45)CC1)C2
• InChI: InChI=1S/C26H28ClN9S/c1-34(2)13-19-32-16-11-26(22(28)21(16)37-19)6-9-35(10-7-26)25-17-12-31-24-15(3-4-18(33-25)36(17)24)14-5-8-30-23(29)20(14)27/h3-5,8,12,22H,6-7,9-11,13,28H2,1-2H3,(H2,29,30)/t22-/m1/s1
• InChIKey: PVXRFBVQCIKAAP-JOCHJYFZSA-N
• XLogP: 3.98
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.09
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine?

The IUPAC name of (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine (CID 167048036) is (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine.

What is the SMILES notation for (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine?

The canonical SMILES for (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine is CN(C)Cc1nc2c(s1)[C@@H](N)C1(CCN(c3nc4ccc(-c5ccnc(N)c5Cl)c5ncc3n45)CC1)C2.

What is the InChIKey of (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine?

The InChIKey is PVXRFBVQCIKAAP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28ClN9S/c1-34(2)13-19-32-16-11-26(22(28)21(16)37-19)6-9-35(10-7-26)25-17-12-31-24-15(3-4-18(33-25)36(17)24)14-5-8-30-23(29)20(14)27/h3-5,8,12,22H,6-7,9-11,13,28H2,1-2H3,(H2,29,30)/t22-/m1/s1.

What are the key properties of (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine?

(6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine has a molecular weight of 534.09 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1'-[8-(2-amino-3-chloro-4-pyridinyl)-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]-2-[(dimethylamino)methyl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-amine is sourced from PubChem (CID 167048036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).