5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine

C21H29ClN4OS — CID 167024038

IUPAC5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine
SMILESCC1CC2(CCCOCCc3cc(Cl)sc32)CC(c2cnc(N(C)C)nc2)N1
InChIInChI=1S/C21H29ClN4OS/c1-14-10-21(6-4-7-27-8-5-15-9-18(22)28-19(15)21)11-17(25-14)16-12-23-20(24-13-16)26(2)3/h9,12-14,17,25H,4-8,10-11H2,1-3H3
InChIKeyMMDYOXSJSZZBGP-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.36
Rot. Bonds2

About 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine

5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 167024038) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine
PubChem CID167024038
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine
SMILESCC1CC2(CCCOCCc3cc(Cl)sc32)CC(c2cnc(N(C)C)nc2)N1
InChIInChI=1S/C21H29ClN4OS/c1-14-10-21(6-4-7-27-8-5-15-9-18(22)28-19(15)21)11-17(25-14)16-12-23-20(24-13-16)26(2)3/h9,12-14,17,25H,4-8,10-11H2,1-3H3
InChIKeyMMDYOXSJSZZBGP-UHFFFAOYSA-N
XLogP4.36
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-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

5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
CID 167024424
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
2-chloro-2'-methyl-6'-[3-(oxan-4-yl)-1H-pyrazol-5-yl]spiro[5,7-dihydro-4H-thieno[2,3-d]oxepine-8,4'-piperidine]
CID 167024113
2-chloro-2'-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-6'-methylspiro[5,7-dihydro-4H-thieno[2,3-d]oxepine-8,4'-piperidine]
CID 167024477
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726085
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725721
2-chloro-2'-(3-methoxy-1-methylpyrazol-4-yl)-6'-methylspiro[4,5,7,8-tetrahydrothieno[2,3-e]oxazocine-9,4'-piperidine]
CID 167024149
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 165027170
2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725702

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine (CID 167024038) is 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine is CC1CC2(CCCOCCc3cc(Cl)sc32)CC(c2cnc(N(C)C)nc2)N1.
What is the InChIKey of 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is MMDYOXSJSZZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-14-10-21(6-4-7-27-8-5-15-9-18(22)28-19(15)21)11-17(25-14)16-12-23-20(24-13-16)26(2)3/h9,12-14,17,25H,4-8,10-11H2,1-3H3.
What are the key properties of 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine?
5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 421.01 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6'-methylspiro[5,7,8,9-tetrahydro-4H-thieno[3,2-d]oxonine-10,4'-piperidine]-2'-yl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 167024038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).