1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C33H45N7O3S — CID 50943056

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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)N4CCN5CCCCC5C4)CC3)n2)CC1
InChIInChI=1S/C33H45N7O3S/c1-44(42,43)27-13-18-38(19-14-27)29-6-4-7-30-28(29)15-20-40(30)31-12-16-34-33(36-31)35-25-10-8-24(9-11-25)32(41)39-22-21-37-17-3-2-5-26(37)23-39/h4,6-7,12,15-16,20,24-27H,2-3,5,8-11,13-14,17-19,21-23H2,1H3,(H,34,35,36)
InChIKeyDPRGAGXXWKETMS-UHFFFAOYSA-N
MW619.84 g/mol
LogP4.10
Rot. Bonds6

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 50943056) has the molecular formula C33H45N7O3S and a molecular weight of 619.84 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID50943056
Molecular FormulaC33H45N7O3S
Molecular Weight619.84 g/mol
Exact Mass619.33
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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)N4CCN5CCCCC5C4)CC3)n2)CC1
InChIInChI=1S/C33H45N7O3S/c1-44(42,43)27-13-18-38(19-14-27)29-6-4-7-30-28(29)15-20-40(30)31-12-16-34-33(36-31)35-25-10-8-24(9-11-25)32(41)39-22-21-37-17-3-2-5-26(37)23-39/h4,6-7,12,15-16,20,24-27H,2-3,5,8-11,13-14,17-19,21-23H2,1H3,(H,34,35,36)
InChIKeyDPRGAGXXWKETMS-UHFFFAOYSA-N
XLogP4.10
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 50943056) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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)N4CCN5CCCCC5C4)CC3)n2)CC1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is DPRGAGXXWKETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O3S/c1-44(42,43)27-13-18-38(19-14-27)29-6-4-7-30-28(29)15-20-40(30)31-12-16-34-33(36-31)35-25-10-8-24(9-11-25)32(41)39-22-21-37-17-3-2-5-26(37)23-39/h4,6-7,12,15-16,20,24-27H,2-3,5,8-11,13-14,17-19,21-23H2,1H3,(H,34,35,36).
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 619.84 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 50943056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).