4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine

C29H32N4O2 — CID 141088869

IUPAC4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine
SMILESc1ccc(COc2cccc(-c3cn(C4CCC(N5CCOCC5)CC4)c4ncncc34)c2)cc1
InChIInChI=1S/C29H32N4O2/c1-2-5-22(6-3-1)20-35-26-8-4-7-23(17-26)28-19-33(29-27(28)18-30-21-31-29)25-11-9-24(10-12-25)32-13-15-34-16-14-32/h1-8,17-19,21,24-25H,9-16,20H2
InChIKeyBAEMQRWFPAYZJP-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.49
Rot. Bonds6

About 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine

4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine (PubChem CID 141088869) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine
PubChem CID141088869
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine
SMILESc1ccc(COc2cccc(-c3cn(C4CCC(N5CCOCC5)CC4)c4ncncc34)c2)cc1
InChIInChI=1S/C29H32N4O2/c1-2-5-22(6-3-1)20-35-26-8-4-7-23(17-26)28-19-33(29-27(28)18-30-21-31-29)25-11-9-24(10-12-25)32-13-15-34-16-14-32/h1-8,17-19,21,24-25H,9-16,20H2
InChIKeyBAEMQRWFPAYZJP-UHFFFAOYSA-N
XLogP5.49
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane
CID 167650910
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
CID 150305808
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine (CID 141088869) is 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine is c1ccc(COc2cccc(-c3cn(C4CCC(N5CCOCC5)CC4)c4ncncc34)c2)cc1.
What is the InChIKey of 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine?
The InChIKey is BAEMQRWFPAYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-2-5-22(6-3-1)20-35-26-8-4-7-23(17-26)28-19-33(29-27(28)18-30-21-31-29)25-11-9-24(10-12-25)32-13-15-34-16-14-32/h1-8,17-19,21,24-25H,9-16,20H2.
What are the key properties of 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine?
4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine has a molecular weight of 468.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]morpholine is sourced from PubChem (CID 141088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).