N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine

C27H30N4O — CID 142745754

IUPACN-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine
SMILESc1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCC3CCCCC3)cc2)n1
InChIInChI=1S/C27H30N4O/c1-2-7-21(8-3-1)9-6-20-32-24-14-12-23(13-15-24)29-27-28-18-16-26(30-27)31-19-17-22-10-4-5-11-25(22)31/h4-5,10-19,21H,1-3,6-9,20H2,(H,28,29,30)
InChIKeyGHBFSSBERBUDML-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.90
Rot. Bonds8

About N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine

N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine (PubChem CID 142745754) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine
PubChem CID142745754
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC NameN-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine
SMILESc1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCC3CCCCC3)cc2)n1
InChIInChI=1S/C27H30N4O/c1-2-7-21(8-3-1)9-6-20-32-24-14-12-23(13-15-24)29-27-28-18-16-26(30-27)31-19-17-22-10-4-5-11-25(22)31/h4-5,10-19,21H,1-3,6-9,20H2,(H,28,29,30)
InChIKeyGHBFSSBERBUDML-UHFFFAOYSA-N
XLogP6.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.90
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-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
4-(4-butoxyindol-1-yl)-N-cyclohexylpyrimidin-2-amine
CID 143892911
N-[4-(3-chloropropoxy)phenyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 142745789
1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
CID 175189975
N-[4-[3-(diethylamino)propoxy]phenyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 142745751
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408499
4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802002
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906
1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
CID 175200552
4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 142745777
4-N-(2-phenoxyethyl)-2-N-phenylpyrimidine-2,4-diamine
CID 117083720

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine (CID 142745754) is N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine is c1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCC3CCCCC3)cc2)n1.
What is the InChIKey of N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine?
The InChIKey is GHBFSSBERBUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-2-7-21(8-3-1)9-6-20-32-24-14-12-23(13-15-24)29-27-28-18-16-26(30-27)31-19-17-22-10-4-5-11-25(22)31/h4-5,10-19,21H,1-3,6-9,20H2,(H,28,29,30).
What are the key properties of N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine?
N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine has a molecular weight of 426.56 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 142745754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).