6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C30H37N9O3S — CID 50943125

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
InChIInChI=1S/C30H37N9O3S/c1-43(41,42)23-10-14-36(15-11-23)25-3-2-4-26-24(25)12-16-39(26)27-9-13-31-30(34-27)33-22-7-5-21(6-8-22)29(40)37-17-18-38-20-32-35-28(38)19-37/h2-4,9,12-13,16,20-23H,5-8,10-11,14-15,17-19H2,1H3,(H,31,33,34)
InChIKeyDESXXRVFAOVNTC-UHFFFAOYSA-N
MW603.75 g/mol
LogP3.04
Rot. Bonds6

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 50943125) has the molecular formula C30H37N9O3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID50943125
Molecular FormulaC30H37N9O3S
Molecular Weight603.75 g/mol
Exact Mass603.27
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
InChIInChI=1S/C30H37N9O3S/c1-43(41,42)23-10-14-36(15-11-23)25-3-2-4-26-24(25)12-16-39(26)27-9-13-31-30(34-27)33-22-7-5-21(6-8-22)29(40)37-17-18-38-20-32-35-28(38)19-37/h2-4,9,12-13,16,20-23H,5-8,10-11,14-15,17-19H2,1H3,(H,31,33,34)
InChIKeyDESXXRVFAOVNTC-UHFFFAOYSA-N
XLogP3.04
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 50943125) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)CC1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is DESXXRVFAOVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3S/c1-43(41,42)23-10-14-36(15-11-23)25-3-2-4-26-24(25)12-16-39(26)27-9-13-31-30(34-27)33-22-7-5-21(6-8-22)29(40)37-17-18-38-20-32-35-28(38)19-37/h2-4,9,12-13,16,20-23H,5-8,10-11,14-15,17-19H2,1H3,(H,31,33,34).
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 603.75 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 50943125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).