benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C27H27FN6O2 — CID 70864655

IUPACbenzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CN(C(=O)OCc2ccccc2)CC3)n1
InChIInChI=1S/C27H27FN6O2/c1-18(2)30-26-29-13-12-22(31-26)24-23-16-33(27(35)36-17-19-6-4-3-5-7-19)14-15-34(23)32-25(24)20-8-10-21(28)11-9-20/h3-13,18H,14-17H2,1-2H3,(H,29,30,31)
InChIKeyVWLHJRAGERCGKY-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.12
Rot. Bonds6

About benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 70864655) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID70864655
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Namebenzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CN(C(=O)OCc2ccccc2)CC3)n1
InChIInChI=1S/C27H27FN6O2/c1-18(2)30-26-29-13-12-22(31-26)24-23-16-33(27(35)36-17-19-6-4-3-5-7-19)14-15-34(23)32-25(24)20-8-10-21(28)11-9-20/h3-13,18H,14-17H2,1-2H3,(H,29,30,31)
InChIKeyVWLHJRAGERCGKY-UHFFFAOYSA-N
XLogP5.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 70864655) is benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CN(C(=O)OCc2ccccc2)CC3)n1.
What is the InChIKey of benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is VWLHJRAGERCGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-18(2)30-26-29-13-12-22(31-26)24-23-16-33(27(35)36-17-19-6-4-3-5-7-19)14-15-34(23)32-25(24)20-8-10-21(28)11-9-20/h3-13,18H,14-17H2,1-2H3,(H,29,30,31).
What are the key properties of benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluorophenyl)-3-[2-(propan-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 70864655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).