N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

C28H27N7O4 — CID 89093416

IUPACN-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ncnc4ncn(CC5CC5)c34)cc1)C2
InChIInChI=1S/C28H27N7O4/c1-39-21-9-8-20-12-34(27(37)22(20)10-21)13-23(33-28(38)32-16-36)18-4-6-19(7-5-18)24-25-26(30-14-29-24)31-15-35(25)11-17-2-3-17/h4-10,14-17,23H,2-3,11-13H2,1H3,(H2,32,33,36,38)/t23-/m0/s1
InChIKeyINPNSJKKJZSJJO-QHCPKHFHSA-N
MW525.57 g/mol
LogP3.06
Rot. Bonds9

About N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (PubChem CID 89093416) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
PubChem CID89093416
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC NameN-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ncnc4ncn(CC5CC5)c34)cc1)C2
InChIInChI=1S/C28H27N7O4/c1-39-21-9-8-20-12-34(27(37)22(20)10-21)13-23(33-28(38)32-16-36)18-4-6-19(7-5-18)24-25-26(30-14-29-24)31-15-35(25)11-17-2-3-17/h4-10,14-17,23H,2-3,11-13H2,1H3,(H2,32,33,36,38)/t23-/m0/s1
InChIKeyINPNSJKKJZSJJO-QHCPKHFHSA-N
XLogP3.06
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]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-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The IUPAC name of N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (CID 89093416) is N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The canonical SMILES for N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ncnc4ncn(CC5CC5)c34)cc1)C2.
What is the InChIKey of N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The InChIKey is INPNSJKKJZSJJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-39-21-9-8-20-12-34(27(37)22(20)10-21)13-23(33-28(38)32-16-36)18-4-6-19(7-5-18)24-25-26(30-14-29-24)31-15-35(25)11-17-2-3-17/h4-10,14-17,23H,2-3,11-13H2,1H3,(H2,32,33,36,38)/t23-/m0/s1.
What are the key properties of N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide has a molecular weight of 525.57 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-[4-[7-(cyclopropylmethyl)purin-6-yl]phenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is sourced from PubChem (CID 89093416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).