[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid

C32H36N6O5 — CID 166758754

IUPAC[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)CCc3ccccc3)cc1)cn2C1CCC(C2OCC(NC(=O)O)CO2)CC1
InChIInChI=1S/C32H36N6O5/c33-29-28-26(21-7-11-23(12-8-21)36-27(39)15-6-20-4-2-1-3-5-20)16-38(30(28)35-19-34-29)25-13-9-22(10-14-25)31-42-17-24(18-43-31)37-32(40)41/h1-5,7-8,11-12,16,19,22,24-25,31,37H,6,9-10,13-15,17-18H2,(H,36,39)(H,40,41)(H2,33,34,35)
InChIKeyRTGFXWVYPVEYJV-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.99
Rot. Bonds8

About [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid

[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid (PubChem CID 166758754) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid
PubChem CID166758754
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)CCc3ccccc3)cc1)cn2C1CCC(C2OCC(NC(=O)O)CO2)CC1
InChIInChI=1S/C32H36N6O5/c33-29-28-26(21-7-11-23(12-8-21)36-27(39)15-6-20-4-2-1-3-5-20)16-38(30(28)35-19-34-29)25-13-9-22(10-14-25)31-42-17-24(18-43-31)37-32(40)41/h1-5,7-8,11-12,16,19,22,24-25,31,37H,6,9-10,13-15,17-18H2,(H,36,39)(H,40,41)(H2,33,34,35)
InChIKeyRTGFXWVYPVEYJV-UHFFFAOYSA-N
XLogP4.99
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid with MolForge

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Related Compounds

N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 122512830
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide
CID 145011188
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
CID 131632969
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
CID 156857432
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 162356362
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid (CID 166758754) is [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid is Nc1ncnc2c1c(-c1ccc(NC(=O)CCc3ccccc3)cc1)cn2C1CCC(C2OCC(NC(=O)O)CO2)CC1.
What is the InChIKey of [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is RTGFXWVYPVEYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c33-29-28-26(21-7-11-23(12-8-21)36-27(39)15-6-20-4-2-1-3-5-20)16-38(30(28)35-19-34-29)25-13-9-22(10-14-25)31-42-17-24(18-43-31)37-32(40)41/h1-5,7-8,11-12,16,19,22,24-25,31,37H,6,9-10,13-15,17-18H2,(H,36,39)(H,40,41)(H2,33,34,35).
What are the key properties of [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid?
[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 584.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 166758754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).