(E)-N-tert-butyl-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 162655287

IUPAC(E)-N-tert-butyl-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
SMILESCc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NC(C)(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C28H37N7O/c1-19(2)35-18-23(16-30-35)26-20(3)15-29-27(32-26)31-24-10-9-22-17-34(13-11-21(22)14-24)12-7-8-25(36)33-28(4,5)6/h7-10,14-16,18-19H,11-13,17H2,1-6H3,(H,33,36)(H,29,31,32)/b8-7+
InChIKeyPTXYLZDFHZWFDW-BQYQJAHWSA-N
MW487.65 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-tert-butyl-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-tert-butyl-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 162655287) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is (E)-N-tert-butyl-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-tert-butyl-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 CID162655287
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name(E)-N-tert-butyl-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
SMILESCc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NC(C)(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C28H37N7O/c1-19(2)35-18-23(16-30-35)26-20(3)15-29-27(32-26)31-24-10-9-22-17-34(13-11-21(22)14-24)12-7-8-25(36)33-28(4,5)6/h7-10,14-16,18-19H,11-13,17H2,1-6H3,(H,33,36)(H,29,31,32)/b8-7+
InChIKeyPTXYLZDFHZWFDW-BQYQJAHWSA-N
XLogP4.80
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-tert-butyl-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
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
N-[5-[(tert-butylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 76325034
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-tert-butyl-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-tert-butyl-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 162655287) is (E)-N-tert-butyl-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-tert-butyl-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-tert-butyl-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 Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NC(C)(C)C)C3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of (E)-N-tert-butyl-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 PTXYLZDFHZWFDW-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H37N7O/c1-19(2)35-18-23(16-30-35)26-20(3)15-29-27(32-26)31-24-10-9-22-17-34(13-11-21(22)14-24)12-7-8-25(36)33-28(4,5)6/h7-10,14-16,18-19H,11-13,17H2,1-6H3,(H,33,36)(H,29,31,32)/b8-7+.
What are the key properties of (E)-N-tert-butyl-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-tert-butyl-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 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-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 162655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).