N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C22H22FN5O2 — CID 67201460

IUPACN-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c(OC)n1
InChIInChI=1S/C22H22FN5O2/c1-13-8-17-16(12-26-21(17)25-10-13)9-14-4-6-18(27-20(14)23)24-11-15-5-7-19(29-2)28-22(15)30-3/h4-8,10,12H,9,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPYDGBRKMKPMMFU-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.02
Rot. Bonds7

About N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 67201460) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID67201460
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c(OC)n1
InChIInChI=1S/C22H22FN5O2/c1-13-8-17-16(12-26-21(17)25-10-13)9-14-4-6-18(27-20(14)23)24-11-15-5-7-19(29-2)28-22(15)30-3/h4-8,10,12H,9,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPYDGBRKMKPMMFU-UHFFFAOYSA-N
XLogP4.02
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine with MolForge

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Related Compounds

Plx-5622
CID 52936034
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
Rwj-68354
CID 9819053
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
Meriolin 4
CID 24801697
5-[(5-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
CID 59593266
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155533282
5-Imidazo[1,2-a]pyridin-6-yl-3-(6-methoxy-3-pyridyl)pyridin-2-amine
CID 68305500

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 67201460) is N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c(OC)n1.
What is the InChIKey of N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is PYDGBRKMKPMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-13-8-17-16(12-26-21(17)25-10-13)9-14-4-6-18(27-20(14)23)24-11-15-5-7-19(29-2)28-22(15)30-3/h4-8,10,12H,9,11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 407.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 67201460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).