2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C50H48F2N10O2 — CID 70347090

IUPAC2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.Cn1c(NCC[C@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/2C25H24FN5O/c2*1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2*2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t2*21-/m10/s1
InChIKeyQSSMEEHKEYGKAZ-FUAXNEBDSA-N
MW859.00 g/mol
LogP8.30
Rot. Bonds14

About 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 70347090) has the molecular formula C50H48F2N10O2 and a molecular weight of 859.00 g/mol. Its IUPAC name is 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID70347090
Molecular FormulaC50H48F2N10O2
Molecular Weight859.00 g/mol
Exact Mass858.39
IUPAC Name2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.Cn1c(NCC[C@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/2C25H24FN5O/c2*1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2*2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t2*21-/m10/s1
InChIKeyQSSMEEHKEYGKAZ-FUAXNEBDSA-N
XLogP8.30
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 70347090) is 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.Cn1c(NCC[C@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is QSSMEEHKEYGKAZ-FUAXNEBDSA-N. The full InChI is InChI=1S/2C25H24FN5O/c2*1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2*2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t2*21-/m10/s1.
What are the key properties of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 859.00 g/mol, XLogP of 8.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one;2-[[(3S)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 70347090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).