N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide

C26H30N6O2 — CID 57235103

IUPACN-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(C(C)=O)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H30N6O2/c1-4-30(5-2)15-16-31(19(3)33)32-17-23(24-25(27)28-18-29-26(24)32)20-11-13-22(14-12-20)34-21-9-7-6-8-10-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H2,27,28,29)
InChIKeyOCYIXCWTLDEDPD-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.30
Rot. Bonds9

About N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide

N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 57235103) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID57235103
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(C(C)=O)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H30N6O2/c1-4-30(5-2)15-16-31(19(3)33)32-17-23(24-25(27)28-18-29-26(24)32)20-11-13-22(14-12-20)34-21-9-7-6-8-10-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H2,27,28,29)
InChIKeyOCYIXCWTLDEDPD-UHFFFAOYSA-N
XLogP4.30
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
CID 70208372
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,3-dihydroxypropyl)acetamide
CID 22736196
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 78039053
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 162674539
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208970
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208972
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide (CID 57235103) is N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCN(C(C)=O)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is OCYIXCWTLDEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-4-30(5-2)15-16-31(19(3)33)32-17-23(24-25(27)28-18-29-26(24)32)20-11-13-22(14-12-20)34-21-9-7-6-8-10-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H2,27,28,29).
What are the key properties of N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide?
N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 57235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).