[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C19H21FN6O — CID 67453245

IUPAC[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(NC4CCCCC4)nc3F)c12
InChIInChI=1S/C19H21FN6O/c1-21-18-15-13(9-22-19(15)24-10-23-18)16(27)12-7-8-14(26-17(12)20)25-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMLZJHYYTGXCFDI-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.51
Rot. Bonds5

About [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 67453245) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID67453245
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(NC4CCCCC4)nc3F)c12
InChIInChI=1S/C19H21FN6O/c1-21-18-15-13(9-22-19(15)24-10-23-18)16(27)12-7-8-14(26-17(12)20)25-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMLZJHYYTGXCFDI-UHFFFAOYSA-N
XLogP3.51
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 67453245) is [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CNc1ncnc2[nH]cc(C(=O)c3ccc(NC4CCCCC4)nc3F)c12.
What is the InChIKey of [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is MLZJHYYTGXCFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-21-18-15-13(9-22-19(15)24-10-23-18)16(27)12-7-8-14(26-17(12)20)25-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 67453245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).