4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane

C21H32FN5O — CID 143436974

IUPAC4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
SMILESCC.CC.CF.Oc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C16H17N5O.2C2H6.CH3F/c22-12-6-4-11(5-7-12)19-16-20-14-13(8-9-17-14)15(21-16)18-10-2-1-3-10;3*1-2/h4-10,22H,1-3H2,(H3,17,18,19,20,21);2*1-2H3;1H3
InChIKeyYPGOJLGQPUUSEP-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.01
Rot. Bonds4

About 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane

4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane (PubChem CID 143436974) has the molecular formula C21H32FN5O and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane.

Molecular Properties

Compound Name4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
PubChem CID143436974
Molecular FormulaC21H32FN5O
Molecular Weight389.52 g/mol
Exact Mass389.26
IUPAC Name4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
SMILESCC.CC.CF.Oc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C16H17N5O.2C2H6.CH3F/c22-12-6-4-11(5-7-12)19-16-20-14-13(8-9-17-14)15(21-16)18-10-2-1-3-10;3*1-2/h4-10,22H,1-3H2,(H3,17,18,19,20,21);2*1-2H3;1H3
InChIKeyYPGOJLGQPUUSEP-UHFFFAOYSA-N
XLogP6.01
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane?
The IUPAC name of 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane (CID 143436974) is 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane.
What is the SMILES notation for 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane?
The canonical SMILES for 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane is CC.CC.CF.Oc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1.
What is the InChIKey of 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane?
The InChIKey is YPGOJLGQPUUSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.2C2H6.CH3F/c22-12-6-4-11(5-7-12)19-16-20-14-13(8-9-17-14)15(21-16)18-10-2-1-3-10;3*1-2/h4-10,22H,1-3H2,(H3,17,18,19,20,21);2*1-2H3;1H3.
What are the key properties of 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane?
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane has a molecular weight of 389.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane is sourced from PubChem (CID 143436974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).