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

C24H28N6O2 — CID 155683338

IUPAC(E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid
SMILESCc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)O)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C24H28N6O2/c1-16(2)30-15-20(13-26-30)23-17(3)12-25-24(28-23)27-21-7-6-19-14-29(9-4-5-22(31)32)10-8-18(19)11-21/h4-7,11-13,15-16H,8-10,14H2,1-3H3,(H,31,32)(H,25,27,28)/b5-4+
InChIKeySNRUIWMOAHSUGQ-SNAWJCMRSA-N
MW432.53 g/mol
LogP3.97
Rot. Bonds7

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

(E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid (PubChem CID 155683338) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid
PubChem CID155683338
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid
SMILESCc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)O)C3)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C24H28N6O2/c1-16(2)30-15-20(13-26-30)23-17(3)12-25-24(28-23)27-21-7-6-19-14-29(9-4-5-22(31)32)10-8-18(19)11-21/h4-7,11-13,15-16H,8-10,14H2,1-3H3,(H,31,32)(H,25,27,28)/b5-4+
InChIKeySNRUIWMOAHSUGQ-SNAWJCMRSA-N
XLogP3.97
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid (CID 155683338) is (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid is Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)O)C3)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid?
The InChIKey is SNRUIWMOAHSUGQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16(2)30-15-20(13-26-30)23-17(3)12-25-24(28-23)27-21-7-6-19-14-29(9-4-5-22(31)32)10-8-18(19)11-21/h4-7,11-13,15-16H,8-10,14H2,1-3H3,(H,31,32)(H,25,27,28)/b5-4+.
What are the key properties of (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid?
(E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid has a molecular weight of 432.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoic acid is sourced from PubChem (CID 155683338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).