1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one

C24H28ClN5O2 — CID 123714931

IUPAC1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)CCCC3CCCC(O)C3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C24H28ClN5O2/c1-27-19-11-15(25)8-9-17(19)22(26)20-13-29-24-23(30-20)18(12-28-24)21(32)7-3-5-14-4-2-6-16(31)10-14/h8-9,11-14,16,26-27,31H,2-7,10H2,1H3,(H,28,29)/b26-22-
InChIKeyJLWAMFKSAWDOAY-ROMGYVFFSA-N
MW453.97 g/mol
LogP4.97
Rot. Bonds8

About 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one

1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one (PubChem CID 123714931) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one
PubChem CID123714931
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)CCCC3CCCC(O)C3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C24H28ClN5O2/c1-27-19-11-15(25)8-9-17(19)22(26)20-13-29-24-23(30-20)18(12-28-24)21(32)7-3-5-14-4-2-6-16(31)10-14/h8-9,11-14,16,26-27,31H,2-7,10H2,1H3,(H,28,29)/b26-22-
InChIKeyJLWAMFKSAWDOAY-ROMGYVFFSA-N
XLogP4.97
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605696
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605828
N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605993
N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123826083
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123718751
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 144540264
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-[2-(methylideneamino)ethyl]cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123693201
2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605809
1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 126605934
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;methanol
CID 144540634
N-[1-(aminomethyl)cyclopropyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
CID 144540346

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one?
The IUPAC name of 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one (CID 123714931) is 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one.
What is the SMILES notation for 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one?
The canonical SMILES for 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one is [H]/N=C(\c1cnc2[nH]cc(C(=O)CCCC3CCCC(O)C3)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one?
The InChIKey is JLWAMFKSAWDOAY-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-27-19-11-15(25)8-9-17(19)22(26)20-13-29-24-23(30-20)18(12-28-24)21(32)7-3-5-14-4-2-6-16(31)10-14/h8-9,11-14,16,26-27,31H,2-7,10H2,1H3,(H,28,29)/b26-22-.
What are the key properties of 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one?
1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one has a molecular weight of 453.97 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-(3-hydroxycyclohexyl)butan-1-one is sourced from PubChem (CID 123714931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).