ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate

C25H27FN6O2S — CID 139455188

IUPACethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(-c3nc(C(=O)OCC)cs3)c2n1
InChIInChI=1S/C25H27FN6O2S/c1-3-6-15-8-9-16(26)13-17(15)19-7-5-11-31(19)20-10-12-32-23(29-20)21(22(27)30-32)24-28-18(14-35-24)25(33)34-4-2/h8-10,12-14,19H,3-7,11H2,1-2H3,(H2,27,30)
InChIKeyQHJNEASVRQCNDC-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 139455188) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID139455188
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Nameethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(-c3nc(C(=O)OCC)cs3)c2n1
InChIInChI=1S/C25H27FN6O2S/c1-3-6-15-8-9-16(26)13-17(15)19-7-5-11-31(19)20-10-12-32-23(29-20)21(22(27)30-32)24-28-18(14-35-24)25(33)34-4-2/h8-10,12-14,19H,3-7,11H2,1-2H3,(H2,27,30)
InChIKeyQHJNEASVRQCNDC-UHFFFAOYSA-N
XLogP5.04
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate (CID 139455188) is ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate is CCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(-c3nc(C(=O)OCC)cs3)c2n1.
What is the InChIKey of ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QHJNEASVRQCNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-3-6-15-8-9-16(26)13-17(15)19-7-5-11-31(19)20-10-12-32-23(29-20)21(22(27)30-32)24-28-18(14-35-24)25(33)34-4-2/h8-10,12-14,19H,3-7,11H2,1-2H3,(H2,27,30).
What are the key properties of ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139455188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).