7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine

C30H41F3N6 — CID 144943991

IUPAC7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(-c3cn(C4CCCCC4)c4nc(NCCCCCC(F)(F)F)ncc34)cc2)CC1
InChIInChI=1S/C30H41F3N6/c1-37-16-18-38(19-17-37)21-23-10-12-24(13-11-23)27-22-39(25-8-4-2-5-9-25)28-26(27)20-35-29(36-28)34-15-7-3-6-14-30(31,32)33/h10-13,20,22,25H,2-9,14-19,21H2,1H3,(H,34,35,36)
InChIKeyHMOJFLNHKBMPFB-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.89
Rot. Bonds10

About 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 144943991) has the molecular formula C30H41F3N6 and a molecular weight of 542.69 g/mol. Its IUPAC name is 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID144943991
Molecular FormulaC30H41F3N6
Molecular Weight542.69 g/mol
Exact Mass542.33
IUPAC Name7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(-c3cn(C4CCCCC4)c4nc(NCCCCCC(F)(F)F)ncc34)cc2)CC1
InChIInChI=1S/C30H41F3N6/c1-37-16-18-38(19-17-37)21-23-10-12-24(13-11-23)27-22-39(25-8-4-2-5-9-25)28-26(27)20-35-29(36-28)34-15-7-3-6-14-30(31,32)33/h10-13,20,22,25H,2-9,14-19,21H2,1H3,(H,34,35,36)
InChIKeyHMOJFLNHKBMPFB-UHFFFAOYSA-N
XLogP6.89
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 172833573
1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 144943961
(3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 162614537
1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 162614533
tert-butyl 3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]pyrrolidine-1-carboxylate
CID 152818866
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944146
4-[2-(2-cyclopropylethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023766
4-[5-[4-[[4-[2-(azetidin-3-yloxy)ethyl]piperazin-1-yl]methyl]phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167542056
[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137399594
4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242691
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 144943991) is 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(Cc2ccc(-c3cn(C4CCCCC4)c4nc(NCCCCCC(F)(F)F)ncc34)cc2)CC1.
What is the InChIKey of 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HMOJFLNHKBMPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N6/c1-37-16-18-38(19-17-37)21-23-10-12-24(13-11-23)27-22-39(25-8-4-2-5-9-25)28-26(27)20-35-29(36-28)34-15-7-3-6-14-30(31,32)33/h10-13,20,22,25H,2-9,14-19,21H2,1H3,(H,34,35,36).
What are the key properties of 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 542.69 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 144943991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).