5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine

C18H22N8O3S — CID 52917534

IUPAC5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIInChI=1S/C18H22N8O3S/c1-30(27,28)25-3-2-15-14(10-25)23-17-16(24-4-6-29-7-5-24)22-13(11-26(15)17)12-8-20-18(19)21-9-12/h8-9,11H,2-7,10H2,1H3,(H2,19,20,21)
InChIKeyLIUSADRVCKXVIA-UHFFFAOYSA-N
MW430.49 g/mol
LogP-0.08
Rot. Bonds3

About 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine

5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine (PubChem CID 52917534) has the molecular formula C18H22N8O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine
PubChem CID52917534
Molecular FormulaC18H22N8O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIInChI=1S/C18H22N8O3S/c1-30(27,28)25-3-2-15-14(10-25)23-17-16(24-4-6-29-7-5-24)22-13(11-26(15)17)12-8-20-18(19)21-9-12/h8-9,11H,2-7,10H2,1H3,(H2,19,20,21)
InChIKeyLIUSADRVCKXVIA-UHFFFAOYSA-N
XLogP-0.08
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine with MolForge

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Related Compounds

methyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate
CID 52917086
5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
CID 52917607
5-(2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl)pyrimidin-2-amine
CID 90067946
5-(2-cyclopropyl-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl)pyrimidin-2-amine
CID 90067938
5-[2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
CID 53354044
4-[6-(1H-indazol-4-yl)-2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 56966914
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-pyrimidin-5-ylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 70697346
4-(3-methyl-6-phenylimidazo[1,2-a]pyrazin-8-yl)morpholine
CID 90084217
N-[[6-(2-aminopyrimidin-5-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazin-2-yl]methyl]benzamide
CID 175883788
5-[6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
CID 42612961

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine?
The IUPAC name of 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine (CID 52917534) is 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine is CS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1.
What is the InChIKey of 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine?
The InChIKey is LIUSADRVCKXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3S/c1-30(27,28)25-3-2-15-14(10-25)23-17-16(24-4-6-29-7-5-24)22-13(11-26(15)17)12-8-20-18(19)21-9-12/h8-9,11H,2-7,10H2,1H3,(H2,19,20,21).
What are the key properties of 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine?
5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine has a molecular weight of 430.49 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylsulfonyl-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-amine is sourced from PubChem (CID 52917534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).