4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol

C26H28N6O2 — CID 155102705

IUPAC4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol
SMILESOCCn1ccc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H28N6O2/c33-18-17-30-11-10-22-24(30)27-26(28-25(22)32-12-9-19-3-1-2-4-23(19)32)31-15-13-29(14-16-31)20-5-7-21(34)8-6-20/h1-8,10-11,33-34H,9,12-18H2
InChIKeyZMPNVBPDGAKFRB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.15
Rot. Bonds5

About 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol

4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102705) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol
PubChem CID155102705
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol
SMILESOCCn1ccc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H28N6O2/c33-18-17-30-11-10-22-24(30)27-26(28-25(22)32-12-9-19-3-1-2-4-23(19)32)31-15-13-29(14-16-31)20-5-7-21(34)8-6-20/h1-8,10-11,33-34H,9,12-18H2
InChIKeyZMPNVBPDGAKFRB-UHFFFAOYSA-N
XLogP3.15
TPSA80.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol (CID 155102705) is 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol is OCCn1ccc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol?
The InChIKey is ZMPNVBPDGAKFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c33-18-17-30-11-10-22-24(30)27-26(28-25(22)32-12-9-19-3-1-2-4-23(19)32)31-15-13-29(14-16-31)20-5-7-21(34)8-6-20/h1-8,10-11,33-34H,9,12-18H2.
What are the key properties of 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol?
4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol has a molecular weight of 456.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,3-dihydroindol-1-yl)-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).