methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate

C25H30N6O2 — CID 162642840

IUPACmethyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2C1
InChIInChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-19-9-11-30(15-20(19)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+
InChIKeyRGFFTJCASGWMLO-AATRIKPKSA-N
MW446.56 g/mol
LogP4.06
Rot. Bonds7

About methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate

methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate (PubChem CID 162642840) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
PubChem CID162642840
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Namemethyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2C1
InChIInChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-19-9-11-30(15-20(19)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+
InChIKeyRGFFTJCASGWMLO-AATRIKPKSA-N
XLogP4.06
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate (CID 162642840) is methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate is COC(=O)/C=C/CN1CCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2C1.
What is the InChIKey of methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The InChIKey is RGFFTJCASGWMLO-AATRIKPKSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-19-9-11-30(15-20(19)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+.
What are the key properties of methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate has a molecular weight of 446.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate is sourced from PubChem (CID 162642840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).