benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate

C23H23N5O2 — CID 18985260

IUPACbenzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
SMILESNc1nc(N)c2c(CCCc3ccc(C(=O)OCc4ccccc4)cc3)c[nH]c2n1
InChIInChI=1S/C23H23N5O2/c24-20-19-18(13-26-21(19)28-23(25)27-20)8-4-7-15-9-11-17(12-10-15)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,24,25,26,27,28)
InChIKeyAZMKENQDBDLPGE-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.65
Rot. Bonds7

About benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate

benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate (PubChem CID 18985260) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
PubChem CID18985260
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Namebenzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
SMILESNc1nc(N)c2c(CCCc3ccc(C(=O)OCc4ccccc4)cc3)c[nH]c2n1
InChIInChI=1S/C23H23N5O2/c24-20-19-18(13-26-21(19)28-23(25)27-20)8-4-7-15-9-11-17(12-10-15)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,24,25,26,27,28)
InChIKeyAZMKENQDBDLPGE-UHFFFAOYSA-N
XLogP3.65
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The IUPAC name of benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate (CID 18985260) is benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate.
What is the SMILES notation for benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The canonical SMILES for benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate is Nc1nc(N)c2c(CCCc3ccc(C(=O)OCc4ccccc4)cc3)c[nH]c2n1.
What is the InChIKey of benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The InChIKey is AZMKENQDBDLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-20-19-18(13-26-21(19)28-23(25)27-20)8-4-7-15-9-11-17(12-10-15)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,24,25,26,27,28).
What are the key properties of benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate has a molecular weight of 401.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate is sourced from PubChem (CID 18985260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).