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

C32H43N7O3S — CID 58137976

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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)N4CCN5CCCC5C4)CC3)n2)CC1
InChIInChI=1S/C32H43N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,5-6,11,14-15,19,23-26H,3-4,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35)
InChIKeyNULLRBUZUHEOJC-UHFFFAOYSA-N
MW605.81 g/mol
LogP3.71
Rot. Bonds6

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 58137976) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID58137976
Molecular FormulaC32H43N7O3S
Molecular Weight605.81 g/mol
Exact Mass605.31
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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)N4CCN5CCCC5C4)CC3)n2)CC1
InChIInChI=1S/C32H43N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,5-6,11,14-15,19,23-26H,3-4,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35)
InChIKeyNULLRBUZUHEOJC-UHFFFAOYSA-N
XLogP3.71
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 58137976) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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)N4CCN5CCCC5C4)CC3)n2)CC1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 NULLRBUZUHEOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,5-6,11,14-15,19,23-26H,3-4,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35).
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 605.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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 58137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).