5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

C19H25ClN10O3S — CID 53302364

IUPAC5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIInChI=1S/C19H25ClN10O3S/c1-34(31,32)29-4-2-27(3-5-29)12-14-24-18-17(28-6-8-33-9-7-28)25-15(16(20)30(18)26-14)13-10-22-19(21)23-11-13/h10-11H,2-9,12H2,1H3,(H2,21,22,23)
InChIKeyIZSUSVHQPBIXPL-UHFFFAOYSA-N
MW509.00 g/mol
LogP-0.27
Rot. Bonds5

About 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 53302364) has the molecular formula C19H25ClN10O3S and a molecular weight of 509.00 g/mol. Its IUPAC name is 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID53302364
Molecular FormulaC19H25ClN10O3S
Molecular Weight509.00 g/mol
Exact Mass508.15
IUPAC Name5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIInChI=1S/C19H25ClN10O3S/c1-34(31,32)29-4-2-27(3-5-29)12-14-24-18-17(28-6-8-33-9-7-28)25-15(16(20)30(18)26-14)13-10-22-19(21)23-11-13/h10-11H,2-9,12H2,1H3,(H2,21,22,23)
InChIKeyIZSUSVHQPBIXPL-UHFFFAOYSA-N
XLogP-0.27
TPSA147.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (CID 53302364) is 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1.
What is the InChIKey of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is IZSUSVHQPBIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN10O3S/c1-34(31,32)29-4-2-27(3-5-29)12-14-24-18-17(28-6-8-33-9-7-28)25-15(16(20)30(18)26-14)13-10-22-19(21)23-11-13/h10-11H,2-9,12H2,1H3,(H2,21,22,23).
What are the key properties of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 509.00 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 53302364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).