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

C26H25FN6O2 — CID 59647828

IUPACbenzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(N)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H25FN6O2/c1-17-15-32(26(34)35-16-18-5-3-2-4-6-18)13-14-33(17)24-23-22(30-25(28)31-24)12-11-21(29-23)19-7-9-20(27)10-8-19/h2-12,17H,13-16H2,1H3,(H2,28,30,31)/t17-/m0/s1
InChIKeyLXAFKANHEVXIRI-KRWDZBQOSA-N
MW472.52 g/mol
LogP4.26
Rot. Bonds4

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

benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 59647828) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID59647828
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Namebenzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(N)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H25FN6O2/c1-17-15-32(26(34)35-16-18-5-3-2-4-6-18)13-14-33(17)24-23-22(30-25(28)31-24)12-11-21(29-23)19-7-9-20(27)10-8-19/h2-12,17H,13-16H2,1H3,(H2,28,30,31)/t17-/m0/s1
InChIKeyLXAFKANHEVXIRI-KRWDZBQOSA-N
XLogP4.26
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 59647828) is benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(N)nc2ccc(-c3ccc(F)cc3)nc12.
What is the InChIKey of benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LXAFKANHEVXIRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-17-15-32(26(34)35-16-18-5-3-2-4-6-18)13-14-33(17)24-23-22(30-25(28)31-24)12-11-21(29-23)19-7-9-20(27)10-8-19/h2-12,17H,13-16H2,1H3,(H2,28,30,31)/t17-/m0/s1.
What are the key properties of benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59647828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).