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

C22H21FN6O2 — CID 58485697

IUPAC[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c(F)n2)c1
InChIInChI=1S/C22H21FN6O2/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-5-4-14(29-20(16)23)6-13-7-15(31-3)9-24-8-13/h4-5,7-12H,6H2,1-3H3,(H2,25,26,27,28)
InChIKeyRHVXQCXSUKWOED-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.54
Rot. Bonds7

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

[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485697) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485697
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c(F)n2)c1
InChIInChI=1S/C22H21FN6O2/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-5-4-14(29-20(16)23)6-13-7-15(31-3)9-24-8-13/h4-5,7-12H,6H2,1-3H3,(H2,25,26,27,28)
InChIKeyRHVXQCXSUKWOED-UHFFFAOYSA-N
XLogP3.54
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]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
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
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-(6-amino-2-pyridyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 5280184
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280219
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
4-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 21976428

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485697) is [2-fluoro-6-[(5-methoxy-3-pyridinyl)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-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COc1cncc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c(F)n2)c1.
What is the InChIKey of [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is RHVXQCXSUKWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12(2)28-22-18-17(10-25-21(18)26-11-27-22)19(30)16-5-4-14(29-20(16)23)6-13-7-15(31-3)9-24-8-13/h4-5,7-12H,6H2,1-3H3,(H2,25,26,27,28).
What are the key properties of [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 420.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(5-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).