6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one

C16H17ClN6OS — CID 134382151

IUPAC6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one
SMILESCN(c1cc(N)ncn1)c1cc(Cl)c2n(c1=S)C1(CCCC1)NC2=O
InChIInChI=1S/C16H17ClN6OS/c1-22(12-7-11(18)19-8-20-12)10-6-9(17)13-14(24)21-16(4-2-3-5-16)23(13)15(10)25/h6-8H,2-5H2,1H3,(H,21,24)(H2,18,19,20)
InChIKeyRSTLGCXGMYVFPY-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.98
Rot. Bonds2

About 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one

6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one (PubChem CID 134382151) has the molecular formula C16H17ClN6OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one
PubChem CID134382151
Molecular FormulaC16H17ClN6OS
Molecular Weight376.87 g/mol
Exact Mass376.09
IUPAC Name6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one
SMILESCN(c1cc(N)ncn1)c1cc(Cl)c2n(c1=S)C1(CCCC1)NC2=O
InChIInChI=1S/C16H17ClN6OS/c1-22(12-7-11(18)19-8-20-12)10-6-9(17)13-14(24)21-16(4-2-3-5-16)23(13)15(10)25/h6-8H,2-5H2,1H3,(H,21,24)(H2,18,19,20)
InChIKeyRSTLGCXGMYVFPY-UHFFFAOYSA-N
XLogP2.98
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(6-amino-5-fluoropyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;hydrochloride
CID 118598694
6,8-dichlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1,5-dione
CID 162475151
CID 130444088
CID 130444088
8-chloro-6-[(6-methylpyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118598712
6-[(6-aminopyrimidin-4-yl)amino]-8-chloro-4',4'-difluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;hydrochloride
CID 118598654
8-chloro-6-[(5-propan-2-yloxypyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118599080
N-(6-aminopyrimidin-4-yl)cyclopropanecarboxamide;6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1,5-dione;N-[6-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 163687140
5-amino-11-chlorospiro[2,6,14,16-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,11-pentaene-15,1'-cyclohexane]-13,17-dione
CID 155035071
6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;8-chloro-6-[(5-ethylpyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;5-ethylpyrimidin-4-amine;hydrochloride
CID 161314213
8-chloro-6-pyrrolo[2,3-d]pyrimidin-7-ylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118598850
2-[(6-aminopyrimidin-4-yl)amino]spiro[5H-imidazo[5,1-e]pyrazole-6,1'-cyclohexane]-4-one
CID 169086803
(3R)-6-[(6-amino-5-chloropyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1,5-dione
CID 122634969

Frequently Asked Questions

What is the IUPAC name of 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one?
The IUPAC name of 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one (CID 134382151) is 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one.
What is the SMILES notation for 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one?
The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one is CN(c1cc(N)ncn1)c1cc(Cl)c2n(c1=S)C1(CCCC1)NC2=O.
What is the InChIKey of 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one?
The InChIKey is RSTLGCXGMYVFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6OS/c1-22(12-7-11(18)19-8-20-12)10-6-9(17)13-14(24)21-16(4-2-3-5-16)23(13)15(10)25/h6-8H,2-5H2,1H3,(H,21,24)(H2,18,19,20).
What are the key properties of 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one?
6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one has a molecular weight of 376.87 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-aminopyrimidin-4-yl)-methylamino]-8-chloro-5-sulfanylidenespiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 134382151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).