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

C26H27N5O2 — CID 165390884

IUPAC4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(COc2ccc(-c3cc4c(N5CCN(C6COC6)CC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)
InChIKeyIAGAFQNVPCUFIP-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.72
Rot. Bonds6

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

4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 165390884) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID165390884
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(COc2ccc(-c3cc4c(N5CCN(C6COC6)CC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)
InChIKeyIAGAFQNVPCUFIP-UHFFFAOYSA-N
XLogP3.72
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 165390884) is 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is c1ccc(COc2ccc(-c3cc4c(N5CCN(C6COC6)CC5)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IAGAFQNVPCUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29).
What are the key properties of 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 441.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxetan-3-yl)piperazin-1-yl]-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165390884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).