1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

C25H22FN5O3 — CID 10161617

IUPAC1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCO1
InChIInChI=1S/C25H22FN5O3/c26-19-8-6-18(7-9-19)21-22(30-15-25(33-12-13-34-25)16-31(30)23(21)32)20-10-11-27-24(29-20)28-14-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,27,28,29)
InChIKeyMWLNKMBINMJABF-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.28
Rot. Bonds5

About 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (PubChem CID 10161617) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.

Molecular Properties

Compound Name1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
PubChem CID10161617
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCO1
InChIInChI=1S/C25H22FN5O3/c26-19-8-6-18(7-9-19)21-22(30-15-25(33-12-13-34-25)16-31(30)23(21)32)20-10-11-27-24(29-20)28-14-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,27,28,29)
InChIKeyMWLNKMBINMJABF-UHFFFAOYSA-N
XLogP3.28
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The IUPAC name of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (CID 10161617) is 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.
What is the SMILES notation for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The canonical SMILES for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCO1.
What is the InChIKey of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The InChIKey is MWLNKMBINMJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-19-8-6-18(7-9-19)21-22(30-15-25(33-12-13-34-25)16-31(30)23(21)32)20-10-11-27-24(29-20)28-14-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,27,28,29).
What are the key properties of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one has a molecular weight of 459.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is sourced from PubChem (CID 10161617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).