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

C30H30N6O2 — CID 162645913

IUPAC(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione
SMILESCc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C30H30N6O2/c1-20(2)36-19-25(17-32-36)29-21(3)16-31-30(34-29)33-26-10-9-22-13-14-35(18-24(22)15-26)28(38)12-11-27(37)23-7-5-4-6-8-23/h4-12,15-17,19-20H,13-14,18H2,1-3H3,(H,31,33,34)/b12-11+
InChIKeyXYGKXJMVLXBHIE-VAWYXSNFSA-N
MW506.61 g/mol
LogP5.30
Rot. Bonds7

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

(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione (PubChem CID 162645913) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione
PubChem CID162645913
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione
SMILESCc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C30H30N6O2/c1-20(2)36-19-25(17-32-36)29-21(3)16-31-30(34-29)33-26-10-9-22-13-14-35(18-24(22)15-26)28(38)12-11-27(37)23-7-5-4-6-8-23/h4-12,15-17,19-20H,13-14,18H2,1-3H3,(H,31,33,34)/b12-11+
InChIKeyXYGKXJMVLXBHIE-VAWYXSNFSA-N
XLogP5.30
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Jnk-IN-7
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Discontinued See A191400
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CID 12003241
Aminopyrimidine amide, 16
CID 16116847
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 57340689
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 22
CID 44235885
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 24
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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 20
CID 11486283
5-acetamido-2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)benzamide
CID 16116849
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 23
CID 44232694
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 27
CID 44235888
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 35
CID 44236110

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione (CID 162645913) is (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione is Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione?
The InChIKey is XYGKXJMVLXBHIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-20(2)36-19-25(17-32-36)29-21(3)16-31-30(34-29)33-26-10-9-22-13-14-35(18-24(22)15-26)28(38)12-11-27(37)23-7-5-4-6-8-23/h4-12,15-17,19-20H,13-14,18H2,1-3H3,(H,31,33,34)/b12-11+.
What are the key properties of (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione?
(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione has a molecular weight of 506.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione is sourced from PubChem (CID 162645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).