N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine

C20H17ClN6O — CID 118020191

IUPACN-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCOc1ccc2c(c1)CN(c1ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n1)C2
InChIInChI=1S/C20H17ClN6O/c1-28-16-4-2-12-10-27(11-14(12)7-16)20-22-9-17(21)19(25-20)24-15-3-5-18-13(6-15)8-23-26-18/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyGIMYGJNSTZPTTG-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.28
Rot. Bonds4

About N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine

N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 118020191) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID118020191
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCOc1ccc2c(c1)CN(c1ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n1)C2
InChIInChI=1S/C20H17ClN6O/c1-28-16-4-2-12-10-27(11-14(12)7-16)20-22-9-17(21)19(25-20)24-15-3-5-18-13(6-15)8-23-26-18/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyGIMYGJNSTZPTTG-UHFFFAOYSA-N
XLogP4.28
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine (CID 118020191) is N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine is COc1ccc2c(c1)CN(c1ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n1)C2.
What is the InChIKey of N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is GIMYGJNSTZPTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-28-16-4-2-12-10-27(11-14(12)7-16)20-22-9-17(21)19(25-20)24-15-3-5-18-13(6-15)8-23-26-18/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 392.85 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 118020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).