5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one

C28H30FN5O — CID 22091809

IUPAC5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(C)N[C@H](CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C)c1ccccc1
InChIInChI=1S/C28H30FN5O/c1-19(2)32-24(20-7-5-4-6-8-20)15-18-31-28-33-26(22-13-16-30-17-14-22)25(27(35)34(28)3)21-9-11-23(29)12-10-21/h4-14,16-17,19,24,32H,15,18H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyJTKNXDGSIZQDFZ-XMMPIXPASA-N
MW471.58 g/mol
LogP5.19
Rot. Bonds9

About 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one

5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22091809) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22091809
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(C)N[C@H](CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C)c1ccccc1
InChIInChI=1S/C28H30FN5O/c1-19(2)32-24(20-7-5-4-6-8-20)15-18-31-28-33-26(22-13-16-30-17-14-22)25(27(35)34(28)3)21-9-11-23(29)12-10-21/h4-14,16-17,19,24,32H,15,18H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyJTKNXDGSIZQDFZ-XMMPIXPASA-N
XLogP5.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one (CID 22091809) is 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one is CC(C)N[C@H](CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C)c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is JTKNXDGSIZQDFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30FN5O/c1-19(2)32-24(20-7-5-4-6-8-20)15-18-31-28-33-26(22-13-16-30-17-14-22)25(27(35)34(28)3)21-9-11-23(29)12-10-21/h4-14,16-17,19,24,32H,15,18H2,1-3H3,(H,31,33)/t24-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one?
5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 471.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-2-[[(3R)-3-phenyl-3-(propan-2-ylamino)propyl]amino]-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22091809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).