ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H30F2N6O3 — CID 134480325

IUPACethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCOCC2)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C25H30F2N6O3/c1-2-36-25(34)22-23(28-8-11-31-12-14-35-15-13-31)30-33-10-7-21(29-24(22)33)32-9-3-4-20(32)18-16-17(26)5-6-19(18)27/h5-7,10,16,20H,2-4,8-9,11-15H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyPODDJUMPEPGVGM-HXUWFJFHSA-N
MW500.55 g/mol
LogP3.27
Rot. Bonds8

About ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134480325) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134480325
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Nameethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCOCC2)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C25H30F2N6O3/c1-2-36-25(34)22-23(28-8-11-31-12-14-35-15-13-31)30-33-10-7-21(29-24(22)33)32-9-3-4-20(32)18-16-17(26)5-6-19(18)27/h5-7,10,16,20H,2-4,8-9,11-15H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyPODDJUMPEPGVGM-HXUWFJFHSA-N
XLogP3.27
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134480325) is ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(NCCN2CCOCC2)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PODDJUMPEPGVGM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-2-36-25(34)22-23(28-8-11-31-12-14-35-15-13-31)30-33-10-7-21(29-24(22)33)32-9-3-4-20(32)18-16-17(26)5-6-19(18)27/h5-7,10,16,20H,2-4,8-9,11-15H2,1H3,(H,28,30)/t20-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134480325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).