benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H23FN6O2 — CID 59647745

IUPACbenzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESNc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C25H23FN6O2/c26-19-8-6-18(7-9-19)20-10-11-21-22(28-20)23(30-24(27)29-21)31-12-14-32(15-13-31)25(33)34-16-17-4-2-1-3-5-17/h1-11H,12-16H2,(H2,27,29,30)
InChIKeyCWNJUNBUUWAXRA-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.87
Rot. Bonds4

About benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 59647745) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID59647745
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Namebenzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESNc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C25H23FN6O2/c26-19-8-6-18(7-9-19)20-10-11-21-22(28-20)23(30-24(27)29-21)31-12-14-32(15-13-31)25(33)34-16-17-4-2-1-3-5-17/h1-11H,12-16H2,(H2,27,29,30)
InChIKeyCWNJUNBUUWAXRA-UHFFFAOYSA-N
XLogP3.87
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 59647745) is benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is Nc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)ccc2n1.
What is the InChIKey of benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CWNJUNBUUWAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c26-19-8-6-18(7-9-19)20-10-11-21-22(28-20)23(30-24(27)29-21)31-12-14-32(15-13-31)25(33)34-16-17-4-2-1-3-5-17/h1-11H,12-16H2,(H2,27,29,30).
What are the key properties of benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).