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

C25H25FN6O2 — CID 58485785

IUPAC[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone
SMILESCOc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCCCC5)c34)c(F)n2)c1
InChIInChI=1S/C25H25FN6O2/c1-34-18-10-15(11-27-12-18)9-17-7-8-19(23(26)31-17)22(33)20-13-28-24-21(20)25(30-14-29-24)32-16-5-3-2-4-6-16/h7-8,10-14,16H,2-6,9H2,1H3,(H2,28,29,30,32)
InChIKeyPSRSMSVVJHUJFE-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.46
Rot. Bonds7

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

[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone (PubChem CID 58485785) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone
PubChem CID58485785
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone
SMILESCOc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCCCC5)c34)c(F)n2)c1
InChIInChI=1S/C25H25FN6O2/c1-34-18-10-15(11-27-12-18)9-17-7-8-19(23(26)31-17)22(33)20-13-28-24-21(20)25(30-14-29-24)32-16-5-3-2-4-6-16/h7-8,10-14,16H,2-6,9H2,1H3,(H2,28,29,30,32)
InChIKeyPSRSMSVVJHUJFE-UHFFFAOYSA-N
XLogP4.46
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218614
2,4-difluoro-6-[(2-{[4-[4-(1-methylethyl)-1-piperazinyl]-2-(methyloxy)phenyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218616
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 5280149
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280162

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone?
The IUPAC name of [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone (CID 58485785) is [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone?
The canonical SMILES for [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone is COc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC5CCCCC5)c34)c(F)n2)c1.
What is the InChIKey of [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone?
The InChIKey is PSRSMSVVJHUJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-34-18-10-15(11-27-12-18)9-17-7-8-19(23(26)31-17)22(33)20-13-28-24-21(20)25(30-14-29-24)32-16-5-3-2-4-6-16/h7-8,10-14,16H,2-6,9H2,1H3,(H2,28,29,30,32).
What are the key properties of [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone?
[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone has a molecular weight of 460.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58485785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).