5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

C22H29N9O3S — CID 70686956

IUPAC5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1C2CCC1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIInChI=1S/C22H29N9O3S/c1-35(32,33)31-17-2-3-18(31)13-28(12-17)10-16-11-30-14-19(15-8-24-22(23)25-9-15)27-21(20(30)26-16)29-4-6-34-7-5-29/h8-9,11,14,17-18H,2-7,10,12-13H2,1H3,(H2,23,24,25)
InChIKeyNBIFVNXEEGWMQO-UHFFFAOYSA-N
MW499.60 g/mol
LogP0.21
Rot. Bonds5

About 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70686956) has the molecular formula C22H29N9O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70686956
Molecular FormulaC22H29N9O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1C2CCC1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIInChI=1S/C22H29N9O3S/c1-35(32,33)31-17-2-3-18(31)13-28(12-17)10-16-11-30-14-19(15-8-24-22(23)25-9-15)27-21(20(30)26-16)29-4-6-34-7-5-29/h8-9,11,14,17-18H,2-7,10,12-13H2,1H3,(H2,23,24,25)
InChIKeyNBIFVNXEEGWMQO-UHFFFAOYSA-N
XLogP0.21
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70686956) is 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1C2CCC1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2.
What is the InChIKey of 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is NBIFVNXEEGWMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3S/c1-35(32,33)31-17-2-3-18(31)13-28(12-17)10-16-11-30-14-19(15-8-24-22(23)25-9-15)27-21(20(30)26-16)29-4-6-34-7-5-29/h8-9,11,14,17-18H,2-7,10,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70686956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).