(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C24H29N5O — CID 59540704

IUPAC(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H29N5O/c1-24(8-3-2-4-9-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-12-10-25-11-13-29/h5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27)
InChIKeyYWTGRTQVOXXCNI-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.19
Rot. Bonds4

About (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 59540704) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID59540704
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H29N5O/c1-24(8-3-2-4-9-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-12-10-25-11-13-29/h5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27)
InChIKeyYWTGRTQVOXXCNI-UHFFFAOYSA-N
XLogP4.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 59540704) is (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCNCC5)c4)nc23)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is YWTGRTQVOXXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-24(8-3-2-4-9-24)22(30)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-12-10-25-11-13-29/h5-7,14-16,25H,2-4,8-13H2,1H3,(H,26,27).
What are the key properties of (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 59540704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).