[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C28H32FN7O2 — CID 24760461

IUPAC[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN(C)CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cncc(-c2cc3cc(F)ccc3[nH]2)n1
InChIInChI=1S/C28H32FN7O2/c1-34(2)12-13-38-26-16-19(28(37)36-10-8-35(3)9-11-36)4-6-23(26)32-27-18-30-17-25(33-27)24-15-20-14-21(29)5-7-22(20)31-24/h4-7,14-18,31H,8-13H2,1-3H3,(H,32,33)
InChIKeyYVCKXRKFCLDWNJ-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.84
Rot. Bonds8

About [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24760461) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID24760461
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN(C)CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cncc(-c2cc3cc(F)ccc3[nH]2)n1
InChIInChI=1S/C28H32FN7O2/c1-34(2)12-13-38-26-16-19(28(37)36-10-8-35(3)9-11-36)4-6-23(26)32-27-18-30-17-25(33-27)24-15-20-14-21(29)5-7-22(20)31-24/h4-7,14-18,31H,8-13H2,1-3H3,(H,32,33)
InChIKeyYVCKXRKFCLDWNJ-UHFFFAOYSA-N
XLogP3.84
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Atevirdine
CID 60848
2-{[2-({1-[2-(dimethylamino)acetyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218590
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
(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
2-fluoro-6-{[2-({5-methoxy-1-[2-(morpholin-4-yl)acetyl]-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218583
2-({2-[(1-acetyl-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218589
2-{[2-({1-[3-(dimethylamino)propanoyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218592
2-[2-Ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 91864635
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 24760461) is [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN(C)CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cncc(-c2cc3cc(F)ccc3[nH]2)n1.
What is the InChIKey of [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YVCKXRKFCLDWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-34(2)12-13-38-26-16-19(28(37)36-10-8-35(3)9-11-36)4-6-23(26)32-27-18-30-17-25(33-27)24-15-20-14-21(29)5-7-22(20)31-24/h4-7,14-18,31H,8-13H2,1-3H3,(H,32,33).
What are the key properties of [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 517.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24760461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).