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

C22H25F2N5O — CID 58485676

IUPAC[2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)CC4)nc3F)c12
InChIInChI=1S/C22H25F2N5O/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-8-7-15(29-20(16)24)9-13-3-5-14(23)6-4-13/h7-8,10-14H,3-6,9H2,1-2H3,(H2,25,26,27,28)
InChIKeyDANRDJDOODBRER-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.61
Rot. Bonds6

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

[2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485676) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485676
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)CC4)nc3F)c12
InChIInChI=1S/C22H25F2N5O/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-8-7-15(29-20(16)24)9-13-3-5-14(23)6-4-13/h7-8,10-14H,3-6,9H2,1-2H3,(H2,25,26,27,28)
InChIKeyDANRDJDOODBRER-UHFFFAOYSA-N
XLogP4.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-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
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485676) is [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)CC4)nc3F)c12.
What is the InChIKey of [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is DANRDJDOODBRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-8-7-15(29-20(16)24)9-13-3-5-14(23)6-4-13/h7-8,10-14H,3-6,9H2,1-2H3,(H2,25,26,27,28).
What are the key properties of [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(4-fluorocyclohexyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).