4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine

C25H34N8 — CID 59402352

IUPAC4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
SMILESCC1Cc2ccc(-c3cnn(C(C)C)c3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C25H34N8/c1-17(2)33-16-22(14-27-33)20-6-5-19-11-18(3)32(15-21(19)12-20)24-13-23(28-25(26)29-24)31-9-7-30(4)8-10-31/h5-6,12-14,16-18H,7-11,15H2,1-4H3,(H2,26,28,29)
InChIKeyYNWXOLIRLHDRKJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.21
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine

4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine (PubChem CID 59402352) has the molecular formula C25H34N8 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
PubChem CID59402352
Molecular FormulaC25H34N8
Molecular Weight446.60 g/mol
Exact Mass446.29
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
SMILESCC1Cc2ccc(-c3cnn(C(C)C)c3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C25H34N8/c1-17(2)33-16-22(14-27-33)20-6-5-19-11-18(3)32(15-21(19)12-20)24-13-23(28-25(26)29-24)31-9-7-30(4)8-10-31/h5-6,12-14,16-18H,7-11,15H2,1-4H3,(H2,26,28,29)
InChIKeyYNWXOLIRLHDRKJ-UHFFFAOYSA-N
XLogP3.21
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 66741468
4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
CID 59402319
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 59402328
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 59402354
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
CID 46701725
[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 59402321
1-[6-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]butan-1-one
CID 148664924
5-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyrimidine-2-carboxamide
CID 90727155
methyl 4-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-1-carboxylate
CID 59402356
4-[2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]piperidine-1-carboxamide
CID 91393247
N-cyclopropyl-4-[2-[2-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-methylpyrrole-2-carboxamide
CID 90897170
2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol
CID 160802534

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine (CID 59402352) is 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine is CC1Cc2ccc(-c3cnn(C(C)C)c3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The InChIKey is YNWXOLIRLHDRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8/c1-17(2)33-16-22(14-27-33)20-6-5-19-11-18(3)32(15-21(19)12-20)24-13-23(28-25(26)29-24)31-9-7-30(4)8-10-31/h5-6,12-14,16-18H,7-11,15H2,1-4H3,(H2,26,28,29).
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine has a molecular weight of 446.60 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59402352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).