N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane

C25H36N6O — CID 156817229

IUPACN-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane
SMILESC1CC(CN2CCC2)C1.CC.CC(=O)NCc1cccc(-c2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C15H15N5O.C8H15N.C2H6/c1-9(21)17-6-10-3-2-4-11(5-10)12-7-18-15-13(12)14(16)19-8-20-15;1-3-8(4-1)7-9-5-2-6-9;1-2/h2-5,7-8H,6H2,1H3,(H,17,21)(H3,16,18,19,20);8H,1-7H2;1-2H3
InChIKeyUWKGGAMWJKROCL-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.36
Rot. Bonds5

About N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane

N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane (PubChem CID 156817229) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane.

Molecular Properties

Compound NameN-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane
PubChem CID156817229
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane
SMILESC1CC(CN2CCC2)C1.CC.CC(=O)NCc1cccc(-c2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C15H15N5O.C8H15N.C2H6/c1-9(21)17-6-10-3-2-4-11(5-10)12-7-18-15-13(12)14(16)19-8-20-15;1-3-8(4-1)7-9-5-2-6-9;1-2/h2-5,7-8H,6H2,1H3,(H,17,21)(H3,16,18,19,20);8H,1-7H2;1-2H3
InChIKeyUWKGGAMWJKROCL-UHFFFAOYSA-N
XLogP4.36
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane?
The IUPAC name of N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane (CID 156817229) is N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane.
What is the SMILES notation for N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane?
The canonical SMILES for N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane is C1CC(CN2CCC2)C1.CC.CC(=O)NCc1cccc(-c2c[nH]c3ncnc(N)c23)c1.
What is the InChIKey of N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane?
The InChIKey is UWKGGAMWJKROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.C8H15N.C2H6/c1-9(21)17-6-10-3-2-4-11(5-10)12-7-18-15-13(12)14(16)19-8-20-15;1-3-8(4-1)7-9-5-2-6-9;1-2/h2-5,7-8H,6H2,1H3,(H,17,21)(H3,16,18,19,20);8H,1-7H2;1-2H3.
What are the key properties of N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane?
N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane has a molecular weight of 436.60 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methyl]acetamide;1-(cyclobutylmethyl)azetidine;ethane is sourced from PubChem (CID 156817229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).