7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one

C26H29ClN6O3 — CID 46208091

IUPAC7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3C)n1
InChIInChI=1S/C26H29ClN6O3/c1-16-18-6-5-7-21(23(18)25(34)32(16)3)36-24-19(27)15-28-26(30-24)29-20-9-8-17(14-22(20)35-4)33-12-10-31(2)11-13-33/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30)
InChIKeyHHLIJCUITFLYJM-UHFFFAOYSA-N
MW509.01 g/mol
LogP4.57
Rot. Bonds6

About 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one

7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one (PubChem CID 46208091) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one
PubChem CID46208091
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3C)n1
InChIInChI=1S/C26H29ClN6O3/c1-16-18-6-5-7-21(23(18)25(34)32(16)3)36-24-19(27)15-28-26(30-24)29-20-9-8-17(14-22(20)35-4)33-12-10-31(2)11-13-33/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30)
InChIKeyHHLIJCUITFLYJM-UHFFFAOYSA-N
XLogP4.57
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one?
The IUPAC name of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one (CID 46208091) is 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3C)n1.
What is the InChIKey of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one?
The InChIKey is HHLIJCUITFLYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-16-18-6-5-7-21(23(18)25(34)32(16)3)36-24-19(27)15-28-26(30-24)29-20-9-8-17(14-22(20)35-4)33-12-10-31(2)11-13-33/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30).
What are the key properties of 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one?
7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one has a molecular weight of 509.01 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2,3-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 46208091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).