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

C23H25N5O — CID 54497445

IUPAC4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCCCO)c1
InChIInChI=1S/C23H25N5O/c24-22-21-20(18-8-2-1-3-9-18)15-28(23(21)27-16-26-22)19-10-6-7-17(13-19)14-25-11-4-5-12-29/h1-3,6-10,13,15-16,25,29H,4-5,11-12,14H2,(H2,24,26,27)
InChIKeyYACRUKPBFCQKBI-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.53
Rot. Bonds8

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

4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol (PubChem CID 54497445) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
PubChem CID54497445
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCCCO)c1
InChIInChI=1S/C23H25N5O/c24-22-21-20(18-8-2-1-3-9-18)15-28(23(21)27-16-26-22)19-10-6-7-17(13-19)14-25-11-4-5-12-29/h1-3,6-10,13,15-16,25,29H,4-5,11-12,14H2,(H2,24,26,27)
InChIKeyYACRUKPBFCQKBI-UHFFFAOYSA-N
XLogP3.53
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.53
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 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol (CID 54497445) is 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol is Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCCCO)c1.
What is the InChIKey of 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol?
The InChIKey is YACRUKPBFCQKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c24-22-21-20(18-8-2-1-3-9-18)15-28(23(21)27-16-26-22)19-10-6-7-17(13-19)14-25-11-4-5-12-29/h1-3,6-10,13,15-16,25,29H,4-5,11-12,14H2,(H2,24,26,27).
What are the key properties of 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol?
4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol has a molecular weight of 387.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 54497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).