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

C21H22F3N5O — CID 58485773

IUPAC[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C21H22F3N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28)
InChIKeyKYUAISYSWFIUQO-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.52
Rot. Bonds6

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

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485773) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485773
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C21H22F3N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28)
InChIKeyKYUAISYSWFIUQO-UHFFFAOYSA-N
XLogP4.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

1-(5-Fluoropentyl)-N-(1-methyl-1-phenylethyl)-1H-pyrrolo(2,3-b)pyridine-3-carboxamide
CID 129532613
Y-39983
CID 11507964
Plx8394
CID 90116675
Plx4032
CID 53438230
2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11357740
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 16757525
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
2-(2-aminopyrimidin-4-yl)-7-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11207259
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154

Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485773) is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is KYUAISYSWFIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28).
What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 417.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).