methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate

C25H23ClN4O3 — CID 157441697

IUPACmethyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CC4)n2)cc1Cl
InChIInChI=1S/C25H23ClN4O3/c1-25(2)7-5-16-15(13-27)9-14(10-18(16)25)20-6-8-28-24(29-20)30-21-12-19(26)17(23(31)33-4)11-22(21)32-3/h6,8-12H,5,7H2,1-4H3,(H,28,29,30)
InChIKeyBRTDGXXIDPYIQZ-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate

methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate (PubChem CID 157441697) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
PubChem CID157441697
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Namemethyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CC4)n2)cc1Cl
InChIInChI=1S/C25H23ClN4O3/c1-25(2)7-5-16-15(13-27)9-14(10-18(16)25)20-6-8-28-24(29-20)30-21-12-19(26)17(23(31)33-4)11-22(21)32-3/h6,8-12H,5,7H2,1-4H3,(H,28,29,30)
InChIKeyBRTDGXXIDPYIQZ-UHFFFAOYSA-N
XLogP5.43
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The IUPAC name of methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate (CID 157441697) is methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate is COC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CC4)n2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The InChIKey is BRTDGXXIDPYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-25(2)7-5-16-15(13-27)9-14(10-18(16)25)20-6-8-28-24(29-20)30-21-12-19(26)17(23(31)33-4)11-22(21)32-3/h6,8-12H,5,7H2,1-4H3,(H,28,29,30).
What are the key properties of methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate has a molecular weight of 462.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate is sourced from PubChem (CID 157441697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).