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

C26H25F3N6O — CID 58485801

IUPAC[4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCC(F)(F)CC5)c34)c(F)n2)cn1
InChIInChI=1S/C26H25F3N6O/c1-2-16-4-3-15(12-30-16)11-18-5-6-19(23(27)34-18)22(36)20-13-31-24-21(20)25(33-14-32-24)35-17-7-9-26(28,29)10-8-17/h3-6,12-14,17H,2,7-11H2,1H3,(H2,31,32,33,35)
InChIKeyMFBFKVGEOOIXAJ-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.26
Rot. Bonds7

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

[4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone (PubChem CID 58485801) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone
PubChem CID58485801
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name[4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCC(F)(F)CC5)c34)c(F)n2)cn1
InChIInChI=1S/C26H25F3N6O/c1-2-16-4-3-15(12-30-16)11-18-5-6-19(23(27)34-18)22(36)20-13-31-24-21(20)25(33-14-32-24)35-17-7-9-26(28,29)10-8-17/h3-6,12-14,17H,2,7-11H2,1H3,(H2,31,32,33,35)
InChIKeyMFBFKVGEOOIXAJ-UHFFFAOYSA-N
XLogP5.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Y-39983
CID 11507964
Plx8394
CID 90116675
Plx4032
CID 53438230
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
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-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
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
Pyrrolopyridine, 12
CID 16719971

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The IUPAC name of [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone (CID 58485801) is [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The canonical SMILES for [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone is CCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCC(F)(F)CC5)c34)c(F)n2)cn1.
What is the InChIKey of [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The InChIKey is MFBFKVGEOOIXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-2-16-4-3-15(12-30-16)11-18-5-6-19(23(27)34-18)22(36)20-13-31-24-21(20)25(33-14-32-24)35-17-7-9-26(28,29)10-8-17/h3-6,12-14,17H,2,7-11H2,1H3,(H2,31,32,33,35).
What are the key properties of [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone?
[4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 494.52 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-difluorocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 58485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).