ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H26ClFN4O2 — CID 87862259

IUPACethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N[C@H](C)C(C)(C)C)c(Cc3cccc(F)c3)c(Cl)nc12
InChIInChI=1S/C22H26ClFN4O2/c1-6-30-21(29)17-12-25-28-19(26-13(2)22(3,4)5)16(18(23)27-20(17)28)11-14-8-7-9-15(24)10-14/h7-10,12-13,26H,6,11H2,1-5H3/t13-/m1/s1
InChIKeyMVEGFUAXWJRUKV-CYBMUJFWSA-N
MW432.93 g/mol
LogP5.14
Rot. Bonds6

About ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 87862259) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID87862259
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC Nameethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N[C@H](C)C(C)(C)C)c(Cc3cccc(F)c3)c(Cl)nc12
InChIInChI=1S/C22H26ClFN4O2/c1-6-30-21(29)17-12-25-28-19(26-13(2)22(3,4)5)16(18(23)27-20(17)28)11-14-8-7-9-15(24)10-14/h7-10,12-13,26H,6,11H2,1-5H3/t13-/m1/s1
InChIKeyMVEGFUAXWJRUKV-CYBMUJFWSA-N
XLogP5.14
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate 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 ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 87862259) is ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N[C@H](C)C(C)(C)C)c(Cc3cccc(F)c3)c(Cl)nc12.
What is the InChIKey of ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MVEGFUAXWJRUKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-6-30-21(29)17-12-25-28-19(26-13(2)22(3,4)5)16(18(23)27-20(17)28)11-14-8-7-9-15(24)10-14/h7-10,12-13,26H,6,11H2,1-5H3/t13-/m1/s1.
What are the key properties of ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 432.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 87862259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).