N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane

C30H38N4O — CID 144944367

IUPACN-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCCCNc1ncc2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C28H32N4O.C2H6/c1-2-3-18-29-28-30-19-25-26(20-32(27(25)31-28)22-10-6-4-7-11-22)21-14-16-24(17-15-21)33-23-12-8-5-9-13-23;1-2/h5,8-9,12-17,19-20,22H,2-4,6-7,10-11,18H2,1H3,(H,29,30,31);1-2H3
InChIKeyFRQLUSBGQGWFBG-UHFFFAOYSA-N
MW470.66 g/mol
LogP8.63
Rot. Bonds8

About N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane

N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane (PubChem CID 144944367) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
PubChem CID144944367
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC NameN-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCCCNc1ncc2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C28H32N4O.C2H6/c1-2-3-18-29-28-30-19-25-26(20-32(27(25)31-28)22-10-6-4-7-11-22)21-14-16-24(17-15-21)33-23-12-8-5-9-13-23;1-2/h5,8-9,12-17,19-20,22H,2-4,6-7,10-11,18H2,1H3,(H,29,30,31);1-2H3
InChIKeyFRQLUSBGQGWFBG-UHFFFAOYSA-N
XLogP8.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399128
4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446459
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 142512704
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-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023856
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 144943991
[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137399594
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969
4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
CID 163766649

Frequently Asked Questions

What is the IUPAC name of N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The IUPAC name of N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane (CID 144944367) is N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane.
What is the SMILES notation for N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The canonical SMILES for N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane is CC.CCCCNc1ncc2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCCC3)c2n1.
What is the InChIKey of N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The InChIKey is FRQLUSBGQGWFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O.C2H6/c1-2-3-18-29-28-30-19-25-26(20-32(27(25)31-28)22-10-6-4-7-11-22)21-14-16-24(17-15-21)33-23-12-8-5-9-13-23;1-2/h5,8-9,12-17,19-20,22H,2-4,6-7,10-11,18H2,1H3,(H,29,30,31);1-2H3.
What are the key properties of N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane has a molecular weight of 470.66 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane is sourced from PubChem (CID 144944367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).