methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate

C19H22N6O2 — CID 50996582

IUPACmethyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H22N6O2/c1-27-19(26)25-10-3-2-5-13(12-25)23-17-14(6-4-8-20-17)16-11-22-18-15(24-16)7-9-21-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyCYEYGIKHGQVFKY-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.05
Rot. Bonds3

About methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate

methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate (PubChem CID 50996582) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate
PubChem CID50996582
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Namemethyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H22N6O2/c1-27-19(26)25-10-3-2-5-13(12-25)23-17-14(6-4-8-20-17)16-11-22-18-15(24-16)7-9-21-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyCYEYGIKHGQVFKY-UHFFFAOYSA-N
XLogP3.05
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate
CID 53341503
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
CID 132473018
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 12111409
Bms-066
CID 24825710
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate?
The IUPAC name of methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate (CID 50996582) is methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate?
The canonical SMILES for methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate is COC(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate?
The InChIKey is CYEYGIKHGQVFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-27-19(26)25-10-3-2-5-13(12-25)23-17-14(6-4-8-20-17)16-11-22-18-15(24-16)7-9-21-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate?
methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 50996582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).