N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine

C28H32N8 — CID 142575414

IUPACN-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncc(NC(C)C)n3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C28H32N8/c1-19(2)32-27-18-29-17-25(34-27)22-5-6-23-16-31-26(14-24(23)13-22)33-20(3)21-7-8-30-28(15-21)36-11-9-35(4)10-12-36/h5-8,13-19H,3,9-12H2,1-2,4H3,(H,31,33)(H,32,34)
InChIKeyIEIYOUMQUJDEIF-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.74
Rot. Bonds7

About N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine

N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine (PubChem CID 142575414) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
PubChem CID142575414
Molecular FormulaC28H32N8
Molecular Weight480.62 g/mol
Exact Mass480.27
IUPAC NameN-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncc(NC(C)C)n3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C28H32N8/c1-19(2)32-27-18-29-17-25(34-27)22-5-6-23-16-31-26(14-24(23)13-22)33-20(3)21-7-8-30-28(15-21)36-11-9-35(4)10-12-36/h5-8,13-19H,3,9-12H2,1-2,4H3,(H,31,33)(H,32,34)
InChIKeyIEIYOUMQUJDEIF-UHFFFAOYSA-N
XLogP4.74
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575593
N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166787436
N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
CID 166787393
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 145392566
2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148639334
6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
CID 145392223
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 138586346
6-[6-(diethylamino)pyrazin-2-yl]-N-methylisoquinolin-3-amine;1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine
CID 142575352
N-[2-[5-(dimethylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138591093
2-(4-methylpiperazin-1-yl)-N-[7-[5-(propan-2-ylamino)-3-pyridinyl]quinazolin-2-yl]pyridine-4-carboxamide
CID 138590574

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The IUPAC name of N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine (CID 142575414) is N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The canonical SMILES for N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncc(NC(C)C)n3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
The InChIKey is IEIYOUMQUJDEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8/c1-19(2)32-27-18-29-17-25(34-27)22-5-6-23-16-31-26(14-24(23)13-22)33-20(3)21-7-8-30-28(15-21)36-11-9-35(4)10-12-36/h5-8,13-19H,3,9-12H2,1-2,4H3,(H,31,33)(H,32,34).
What are the key properties of N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine has a molecular weight of 480.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 142575414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).