N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide

C24H20N6O4 — CID 89180376

IUPACN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3cncnc3)nc1)NC(=O)NC=O)C2
InChIInChI=1S/C24H20N6O4/c1-34-20-6-4-17-12-30(23(32)21(17)8-20)13-19(29-24(33)28-15-31)5-2-16-3-7-22(27-9-16)18-10-25-14-26-11-18/h3-4,6-11,14-15,19H,12-13H2,1H3,(H2,28,29,31,33)/t19-/m1/s1
InChIKeyGTIPSEHHSGYIKJ-LJQANCHMSA-N
MW456.46 g/mol
LogP1.38
Rot. Bonds6

About N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89180376) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID89180376
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC NameN-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3cncnc3)nc1)NC(=O)NC=O)C2
InChIInChI=1S/C24H20N6O4/c1-34-20-6-4-17-12-30(23(32)21(17)8-20)13-19(29-24(33)28-15-31)5-2-16-3-7-22(27-9-16)18-10-25-14-26-11-18/h3-4,6-11,14-15,19H,12-13H2,1H3,(H2,28,29,31,33)/t19-/m1/s1
InChIKeyGTIPSEHHSGYIKJ-LJQANCHMSA-N
XLogP1.38
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide (CID 89180376) is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3cncnc3)nc1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is GTIPSEHHSGYIKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-34-20-6-4-17-12-30(23(32)21(17)8-20)13-19(29-24(33)28-15-31)5-2-16-3-7-22(27-9-16)18-10-25-14-26-11-18/h3-4,6-11,14-15,19H,12-13H2,1H3,(H2,28,29,31,33)/t19-/m1/s1.
What are the key properties of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 456.46 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89180376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).