(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide

C28H37N7O — CID 162668571

IUPAC(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIInChI=1S/C28H37N7O/c1-6-34(7-2)26(36)9-8-13-33-14-12-22-15-25(11-10-23(22)18-33)31-28-29-16-21(5)27(32-28)24-17-30-35(19-24)20(3)4/h8-11,15-17,19-20H,6-7,12-14,18H2,1-5H3,(H,29,31,32)/b9-8+
InChIKeyLEJYYBYZPRLYLD-CMDGGOBGSA-N
MW487.65 g/mol
LogP4.76
Rot. Bonds9

About (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide

(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide (PubChem CID 162668571) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide
PubChem CID162668571
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIInChI=1S/C28H37N7O/c1-6-34(7-2)26(36)9-8-13-33-14-12-22-15-25(11-10-23(22)18-33)31-28-29-16-21(5)27(32-28)24-17-30-35(19-24)20(3)4/h8-11,15-17,19-20H,6-7,12-14,18H2,1-5H3,(H,29,31,32)/b9-8+
InChIKeyLEJYYBYZPRLYLD-CMDGGOBGSA-N
XLogP4.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
CID 134812662
Jak2-IN-7
CID 155925850
N-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475623
1-[4-[[2-[(1-Methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone
CID 162423118
(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
CID 162669042
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 76310505
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475658
N-{1-Amino-4-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-acetamide
CID 118660721
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 126568395
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide
CID 126568509

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide?
The IUPAC name of (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide (CID 162668571) is (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide is CCN(CC)C(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1.
What is the InChIKey of (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide?
The InChIKey is LEJYYBYZPRLYLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H37N7O/c1-6-34(7-2)26(36)9-8-13-33-14-12-22-15-25(11-10-23(22)18-33)31-28-29-16-21(5)27(32-28)24-17-30-35(19-24)20(3)4/h8-11,15-17,19-20H,6-7,12-14,18H2,1-5H3,(H,29,31,32)/b9-8+.
What are the key properties of (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide?
(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide has a molecular weight of 487.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide is sourced from PubChem (CID 162668571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).