3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C27H38N10O4S — CID 118067813

IUPAC3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC3CCN(S(C)(=O)=O)CC3)nc(-c3nc4cnc(N5CCOCC5)cc4n3CCOC(C)C)cn12
InChIInChI=1S/C27H38N10O4S/c1-18(2)41-14-11-36-23-15-24(34-9-12-40-13-10-34)28-16-21(23)31-26(36)22-17-37-19(3)32-33-27(37)25(30-22)29-20-5-7-35(8-6-20)42(4,38)39/h15-18,20H,5-14H2,1-4H3,(H,29,30)
InChIKeyKHESJNIFSXQAGJ-UHFFFAOYSA-N
MW598.73 g/mol
LogP1.94
Rot. Bonds9

About 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 118067813) has the molecular formula C27H38N10O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID118067813
Molecular FormulaC27H38N10O4S
Molecular Weight598.73 g/mol
Exact Mass598.28
IUPAC Name3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC3CCN(S(C)(=O)=O)CC3)nc(-c3nc4cnc(N5CCOCC5)cc4n3CCOC(C)C)cn12
InChIInChI=1S/C27H38N10O4S/c1-18(2)41-14-11-36-23-15-24(34-9-12-40-13-10-34)28-16-21(23)31-26(36)22-17-37-19(3)32-33-27(37)25(30-22)29-20-5-7-35(8-6-20)42(4,38)39/h15-18,20H,5-14H2,1-4H3,(H,29,30)
InChIKeyKHESJNIFSXQAGJ-UHFFFAOYSA-N
XLogP1.94
TPSA144.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 118067813) is 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(NC3CCN(S(C)(=O)=O)CC3)nc(-c3nc4cnc(N5CCOCC5)cc4n3CCOC(C)C)cn12.
What is the InChIKey of 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is KHESJNIFSXQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10O4S/c1-18(2)41-14-11-36-23-15-24(34-9-12-40-13-10-34)28-16-21(23)31-26(36)22-17-37-19(3)32-33-27(37)25(30-22)29-20-5-7-35(8-6-20)42(4,38)39/h15-18,20H,5-14H2,1-4H3,(H,29,30).
What are the key properties of 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 598.73 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 118067813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).