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

C26H32N4O — CID 67344238

IUPAC[2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(NCC5CCCC5)c4)nc23)CCCCC1
InChIInChI=1S/C26H32N4O/c1-26(12-5-2-6-13-26)24(31)21-16-28-25-23(21)30-22(17-29-25)19-10-7-11-20(14-19)27-15-18-8-3-4-9-18/h7,10-11,14,16-18,27H,2-6,8-9,12-13,15H2,1H3,(H,28,29)
InChIKeyDZFSTDQFUDJTPD-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.38
Rot. Bonds6

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

[2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 67344238) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID67344238
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name[2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(NCC5CCCC5)c4)nc23)CCCCC1
InChIInChI=1S/C26H32N4O/c1-26(12-5-2-6-13-26)24(31)21-16-28-25-23(21)30-22(17-29-25)19-10-7-11-20(14-19)27-15-18-8-3-4-9-18/h7,10-11,14,16-18,27H,2-6,8-9,12-13,15H2,1H3,(H,28,29)
InChIKeyDZFSTDQFUDJTPD-UHFFFAOYSA-N
XLogP6.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophen-2-yl] N-(cyclopentylmethyl)carbamate
CID 67371102
[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
CID 59541007
[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
CID 67375971
cyclohexyl-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 141340830
N-propan-2-yl-2-[3-(prop-2-enoylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641538
[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
CID 163549135
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 59540773
1-[2-(3-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540675
3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidine-1-carboxylic acid
CID 140555515
2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 143853823
1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59541040

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 67344238) is [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(NCC5CCCC5)c4)nc23)CCCCC1.
What is the InChIKey of [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is DZFSTDQFUDJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-26(12-5-2-6-13-26)24(31)21-16-28-25-23(21)30-22(17-29-25)19-10-7-11-20(14-19)27-15-18-8-3-4-9-18/h7,10-11,14,16-18,27H,2-6,8-9,12-13,15H2,1H3,(H,28,29).
What are the key properties of [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 416.57 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopentylmethylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 67344238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).