2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

C22H27N5O2 — CID 142606701

IUPAC2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3cccc(CC(N)C(=O)N4CCN(C)CC4)c3)c12
InChIInChI=1S/C22H27N5O2/c1-15-14-25-21-20(15)19(6-7-24-21)29-17-5-3-4-16(12-17)13-18(23)22(28)27-10-8-26(2)9-11-27/h3-7,12,14,18H,8-11,13,23H2,1-2H3,(H,24,25)
InChIKeyNWEKEOYDQDXRNE-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 142606701) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
PubChem CID142606701
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3cccc(CC(N)C(=O)N4CCN(C)CC4)c3)c12
InChIInChI=1S/C22H27N5O2/c1-15-14-25-21-20(15)19(6-7-24-21)29-17-5-3-4-16(12-17)13-18(23)22(28)27-10-8-26(2)9-11-27/h3-7,12,14,18H,8-11,13,23H2,1-2H3,(H,24,25)
InChIKeyNWEKEOYDQDXRNE-UHFFFAOYSA-N
XLogP2.31
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 135260854
2-amino-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(2-pyridin-4-ylethyl)propanamide
CID 142606694
3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
CID 135260768
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 135261089
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 146301829
(2S)-2-amino-1-[3-[(dimethylamino)methyl]azetidin-1-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260719
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 135260894
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
CID 166730256
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide
CID 135260805
(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135260738
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142405244
2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
CID 137280427

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 142606701) is 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2nccc(Oc3cccc(CC(N)C(=O)N4CCN(C)CC4)c3)c12.
What is the InChIKey of 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is NWEKEOYDQDXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-14-25-21-20(15)19(6-7-24-21)29-17-5-3-4-16(12-17)13-18(23)22(28)27-10-8-26(2)9-11-27/h3-7,12,14,18H,8-11,13,23H2,1-2H3,(H,24,25).
What are the key properties of 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 142606701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).