5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one

C18H15ClN6O2 — CID 151552012

IUPAC5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1c(Nc2cc(Nc3cccc(Cl)n3)ncn2)ccc2c1CNC2=O
InChIInChI=1S/C18H15ClN6O2/c1-27-17-11-8-20-18(26)10(11)5-6-12(17)23-15-7-16(22-9-21-15)25-14-4-2-3-13(19)24-14/h2-7,9H,8H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKeyQARNJRUDTHEQAT-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.26
Rot. Bonds5

About 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one

5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one (PubChem CID 151552012) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one
PubChem CID151552012
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1c(Nc2cc(Nc3cccc(Cl)n3)ncn2)ccc2c1CNC2=O
InChIInChI=1S/C18H15ClN6O2/c1-27-17-11-8-20-18(26)10(11)5-6-12(17)23-15-7-16(22-9-21-15)25-14-4-2-3-13(19)24-14/h2-7,9H,8H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKeyQARNJRUDTHEQAT-UHFFFAOYSA-N
XLogP3.26
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one (CID 151552012) is 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one is COc1c(Nc2cc(Nc3cccc(Cl)n3)ncn2)ccc2c1CNC2=O.
What is the InChIKey of 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one?
The InChIKey is QARNJRUDTHEQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-27-17-11-8-20-18(26)10(11)5-6-12(17)23-15-7-16(22-9-21-15)25-14-4-2-3-13(19)24-14/h2-7,9H,8H2,1H3,(H,20,26)(H2,21,22,23,24,25).
What are the key properties of 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one?
5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one has a molecular weight of 382.81 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(6-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 151552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).