[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone

C30H38N6O2 — CID 67344486

IUPAC[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4ccccc4N4CCN(C(=O)C5CCNCC5)CC4)nc23)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(11-5-2-6-12-30)27(37)23-19-32-28-26(23)34-24(20-33-28)22-7-3-4-8-25(22)35-15-17-36(18-16-35)29(38)21-9-13-31-14-10-21/h3-4,7-8,19-21,31H,2,5-6,9-18H2,1H3,(H,32,33)
InChIKeyBRFAGWIFIDXLGY-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.43
Rot. Bonds5

About [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone

[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (PubChem CID 67344486) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
PubChem CID67344486
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4ccccc4N4CCN(C(=O)C5CCNCC5)CC4)nc23)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(11-5-2-6-12-30)27(37)23-19-32-28-26(23)34-24(20-33-28)22-7-3-4-8-25(22)35-15-17-36(18-16-35)29(38)21-9-13-31-14-10-21/h3-4,7-8,19-21,31H,2,5-6,9-18H2,1H3,(H,32,33)
InChIKeyBRFAGWIFIDXLGY-UHFFFAOYSA-N
XLogP4.43
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (CID 67344486) is [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is CC1(C(=O)c2c[nH]c3ncc(-c4ccccc4N4CCN(C(=O)C5CCNCC5)CC4)nc23)CCCCC1.
What is the InChIKey of [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is BRFAGWIFIDXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-30(11-5-2-6-12-30)27(37)23-19-32-28-26(23)34-24(20-33-28)22-7-3-4-8-25(22)35-15-17-36(18-16-35)29(38)21-9-13-31-14-10-21/h3-4,7-8,19-21,31H,2,5-6,9-18H2,1H3,(H,32,33).
What are the key properties of [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
[4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 514.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 67344486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).