1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

C22H27FN6O — CID 151582931

IUPAC1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c[nH]c2nc(-c3ccc(NC4CCCCC4)nc3F)nc(NC(C)C)c12
InChIInChI=1S/C22H27FN6O/c1-12(2)25-22-18-16(13(3)30)11-24-21(18)28-20(29-22)15-9-10-17(27-19(15)23)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,27)(H2,24,25,28,29)
InChIKeyQGWMPSJTCKOOQA-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.93
Rot. Bonds6

About 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (PubChem CID 151582931) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
PubChem CID151582931
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c[nH]c2nc(-c3ccc(NC4CCCCC4)nc3F)nc(NC(C)C)c12
InChIInChI=1S/C22H27FN6O/c1-12(2)25-22-18-16(13(3)30)11-24-21(18)28-20(29-22)15-9-10-17(27-19(15)23)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,27)(H2,24,25,28,29)
InChIKeyQGWMPSJTCKOOQA-UHFFFAOYSA-N
XLogP4.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.93
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 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (CID 151582931) is 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is CC(=O)c1c[nH]c2nc(-c3ccc(NC4CCCCC4)nc3F)nc(NC(C)C)c12.
What is the InChIKey of 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The InChIKey is QGWMPSJTCKOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-12(2)25-22-18-16(13(3)30)11-24-21(18)28-20(29-22)15-9-10-17(27-19(15)23)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,27)(H2,24,25,28,29).
What are the key properties of 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 151582931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).