3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide

C27H34N8O2 — CID 70208372

IUPAC3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
SMILESNCCN(CCN)CCNC(=O)CCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H34N8O2/c28-11-15-34(16-12-29)17-13-31-24(36)10-14-35-18-23(25-26(30)32-19-33-27(25)35)20-6-8-22(9-7-20)37-21-4-2-1-3-5-21/h1-9,18-19H,10-17,28-29H2,(H,31,36)(H2,30,32,33)
InChIKeyGQEMHEXGTKQKQB-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.20
Rot. Bonds13

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

3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide (PubChem CID 70208372) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
PubChem CID70208372
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
SMILESNCCN(CCN)CCNC(=O)CCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H34N8O2/c28-11-15-34(16-12-29)17-13-31-24(36)10-14-35-18-23(25-26(30)32-19-33-27(25)35)20-6-8-22(9-7-20)37-21-4-2-1-3-5-21/h1-9,18-19H,10-17,28-29H2,(H,31,36)(H2,30,32,33)
InChIKeyGQEMHEXGTKQKQB-UHFFFAOYSA-N
XLogP2.20
TPSA150.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide
CID 142649825
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,3-dihydroxypropyl)acetamide
CID 22736196
N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 57235103
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
CID 86714528
5-(4-phenoxyphenyl)-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 90001762
(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
methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 167874069
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
3-(6-aminopurin-9-yl)-N-methyl-N-(4-phenoxyphenyl)propanamide
CID 167981929
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide?
The IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide (CID 70208372) is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide.
What is the SMILES notation for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide?
The canonical SMILES for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide is NCCN(CCN)CCNC(=O)CCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide?
The InChIKey is GQEMHEXGTKQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c28-11-15-34(16-12-29)17-13-31-24(36)10-14-35-18-23(25-26(30)32-19-33-27(25)35)20-6-8-22(9-7-20)37-21-4-2-1-3-5-21/h1-9,18-19H,10-17,28-29H2,(H,31,36)(H2,30,32,33).
What are the key properties of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide?
3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide has a molecular weight of 502.62 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide is sourced from PubChem (CID 70208372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).