[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C27H34F2N6O2 — CID 137399594

IUPAC[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cn(C4CCCCC4)c4nc(NCCOC(F)F)ncc34)cc2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-33-12-14-34(15-13-33)25(36)20-9-7-19(8-10-20)23-18-35(21-5-3-2-4-6-21)24-22(23)17-31-27(32-24)30-11-16-37-26(28)29/h7-10,17-18,21,26H,2-6,11-16H2,1H3,(H,30,31,32)
InChIKeyFJIVOPJGHZEASW-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.64
Rot. Bonds8

About [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 137399594) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID137399594
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cn(C4CCCCC4)c4nc(NCCOC(F)F)ncc34)cc2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-33-12-14-34(15-13-33)25(36)20-9-7-19(8-10-20)23-18-35(21-5-3-2-4-6-21)24-22(23)17-31-27(32-24)30-11-16-37-26(28)29/h7-10,17-18,21,26H,2-6,11-16H2,1H3,(H,30,31,32)
InChIKeyFJIVOPJGHZEASW-UHFFFAOYSA-N
XLogP4.64
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399128
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 142512704
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 144943991
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen
CID 142512709
5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
CID 137399578
5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 137398600
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68584492
2-cyclopropyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-1-one
CID 134258753
8-cyclohexyl-5-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69230577

Frequently Asked Questions

What is the IUPAC name of [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 137399594) is [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cn(C4CCCCC4)c4nc(NCCOC(F)F)ncc34)cc2)CC1.
What is the InChIKey of [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FJIVOPJGHZEASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-33-12-14-34(15-13-33)25(36)20-9-7-19(8-10-20)23-18-35(21-5-3-2-4-6-21)24-22(23)17-31-27(32-24)30-11-16-37-26(28)29/h7-10,17-18,21,26H,2-6,11-16H2,1H3,(H,30,31,32).
What are the key properties of [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 512.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 137399594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).