3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol

C22H23N5O — CID 70205374

IUPAC3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCCO)cc1
InChIInChI=1S/C22H23N5O/c23-21-20-19(17-5-2-1-3-6-17)14-27(22(20)26-15-25-21)18-9-7-16(8-10-18)13-24-11-4-12-28/h1-3,5-10,14-15,24,28H,4,11-13H2,(H2,23,25,26)
InChIKeyBIVUMPOPFIQNQQ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.14
Rot. Bonds7

About 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol

3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol (PubChem CID 70205374) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
PubChem CID70205374
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCCO)cc1
InChIInChI=1S/C22H23N5O/c23-21-20-19(17-5-2-1-3-6-17)14-27(22(20)26-15-25-21)18-9-7-16(8-10-18)13-24-11-4-12-28/h1-3,5-10,14-15,24,28H,4,11-13H2,(H2,23,25,26)
InChIKeyBIVUMPOPFIQNQQ-UHFFFAOYSA-N
XLogP3.14
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.14
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 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol (CID 70205374) is 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol is Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCCO)cc1.
What is the InChIKey of 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol?
The InChIKey is BIVUMPOPFIQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c23-21-20-19(17-5-2-1-3-6-17)14-27(22(20)26-15-25-21)18-9-7-16(8-10-18)13-24-11-4-12-28/h1-3,5-10,14-15,24,28H,4,11-13H2,(H2,23,25,26).
What are the key properties of 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol?
3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol has a molecular weight of 373.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 70205374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).