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

C21H21N5O4 — CID 89039888

IUPACN-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(C)nc1N)NC(=O)NC=O)C2
InChIInChI=1S/C21H21N5O4/c1-13-3-4-14(19(22)24-13)5-7-16(25-21(29)23-12-27)11-26-10-15-6-8-17(30-2)9-18(15)20(26)28/h3-4,6,8-9,12,16H,10-11H2,1-2H3,(H2,22,24)(H2,23,25,27,29)/t16-/m1/s1
InChIKeyACCLKEZEUMDNFH-MRXNPFEDSA-N
MW407.43 g/mol
LogP0.81
Rot. Bonds5

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

N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89039888) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID89039888
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(C)nc1N)NC(=O)NC=O)C2
InChIInChI=1S/C21H21N5O4/c1-13-3-4-14(19(22)24-13)5-7-16(25-21(29)23-12-27)11-26-10-15-6-8-17(30-2)9-18(15)20(26)28/h3-4,6,8-9,12,16H,10-11H2,1-2H3,(H2,22,24)(H2,23,25,27,29)/t16-/m1/s1
InChIKeyACCLKEZEUMDNFH-MRXNPFEDSA-N
XLogP0.81
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (CID 89039888) is N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(C)nc1N)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is ACCLKEZEUMDNFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13-3-4-14(19(22)24-13)5-7-16(25-21(29)23-12-27)11-26-10-15-6-8-17(30-2)9-18(15)20(26)28/h3-4,6,8-9,12,16H,10-11H2,1-2H3,(H2,22,24)(H2,23,25,27,29)/t16-/m1/s1.
What are the key properties of N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 407.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89039888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).