4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C25H27N5O — CID 165390885

IUPAC4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCN1CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C25H27N5O/c1-2-29-12-14-30(15-13-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-4-3-5-7-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,26,27,28)
InChIKeyYMYGGSDKRIHIHI-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 165390885) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID165390885
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCN1CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C25H27N5O/c1-2-29-12-14-30(15-13-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-4-3-5-7-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,26,27,28)
InChIKeyYMYGGSDKRIHIHI-UHFFFAOYSA-N
XLogP4.35
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 165390885) is 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is CCN1CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is YMYGGSDKRIHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-29-12-14-30(15-13-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-4-3-5-7-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,26,27,28).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 413.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165390885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).