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

C18H21N5O — CID 70772825

IUPAC4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(OCCN2CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C18H21N5O/c1-2-4-15(5-3-1)24-13-12-22-8-10-23(11-9-22)18-16-6-7-19-17(16)20-14-21-18/h1-7,14H,8-13H2,(H,19,20,21)
InChIKeyHVTCPOGXTRNZRB-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.16
Rot. Bonds5

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

4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 70772825) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID70772825
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(OCCN2CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C18H21N5O/c1-2-4-15(5-3-1)24-13-12-22-8-10-23(11-9-22)18-16-6-7-19-17(16)20-14-21-18/h1-7,14H,8-13H2,(H,19,20,21)
InChIKeyHVTCPOGXTRNZRB-UHFFFAOYSA-N
XLogP2.16
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 56757055
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 136523184
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinoline
CID 146091237
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 136580237
4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70777632
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
[4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 56746133
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141316860

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 70772825) is 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is c1ccc(OCCN2CCN(c3ncnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HVTCPOGXTRNZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-4-15(5-3-1)24-13-12-22-8-10-23(11-9-22)18-16-6-7-19-17(16)20-14-21-18/h1-7,14H,8-13H2,(H,19,20,21).
What are the key properties of 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 323.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 70772825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).