2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol

C21H21N5O — CID 10451087

IUPAC2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIInChI=1S/C21H21N5O/c22-20-19-18(16-6-2-1-3-7-16)13-26(21(19)25-14-24-20)17-8-4-5-15(11-17)12-23-9-10-27/h1-8,11,13-14,23,27H,9-10,12H2,(H2,22,24,25)
InChIKeyMDPXBTVEVMPBMF-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.75
Rot. Bonds6

About 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol

2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol (PubChem CID 10451087) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol
PubChem CID10451087
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIInChI=1S/C21H21N5O/c22-20-19-18(16-6-2-1-3-7-16)13-26(21(19)25-14-24-20)17-8-4-5-15(11-17)12-23-9-10-27/h1-8,11,13-14,23,27H,9-10,12H2,(H2,22,24,25)
InChIKeyMDPXBTVEVMPBMF-UHFFFAOYSA-N
XLogP2.75
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol (CID 10451087) is 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol is Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1.
What is the InChIKey of 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol?
The InChIKey is MDPXBTVEVMPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c22-20-19-18(16-6-2-1-3-7-16)13-26(21(19)25-14-24-20)17-8-4-5-15(11-17)12-23-9-10-27/h1-8,11,13-14,23,27H,9-10,12H2,(H2,22,24,25).
What are the key properties of 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol?
2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol has a molecular weight of 359.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethanol is sourced from PubChem (CID 10451087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).