6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one

C31H34FN5O — CID 70326849

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCCC(C)(C)c1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1
InChIInChI=1S/C31H34FN5O/c1-5-31(2,3)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28-20-37(17-16-34-28)30-35-27(18-29(38)36(30)4)25-14-15-33-19-26(25)32/h6-15,18-19,28,34H,5,16-17,20H2,1-4H3/t28-/m1/s1
InChIKeyDLWXKSARJQYOAN-MUUNZHRXSA-N
MW511.65 g/mol
LogP5.49
Rot. Bonds6

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one (PubChem CID 70326849) has the molecular formula C31H34FN5O and a molecular weight of 511.65 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one
PubChem CID70326849
Molecular FormulaC31H34FN5O
Molecular Weight511.65 g/mol
Exact Mass511.27
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCCC(C)(C)c1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1
InChIInChI=1S/C31H34FN5O/c1-5-31(2,3)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28-20-37(17-16-34-28)30-35-27(18-29(38)36(30)4)25-14-15-33-19-26(25)32/h6-15,18-19,28,34H,5,16-17,20H2,1-4H3/t28-/m1/s1
InChIKeyDLWXKSARJQYOAN-MUUNZHRXSA-N
XLogP5.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one (CID 70326849) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one is CCC(C)(C)c1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one?
The InChIKey is DLWXKSARJQYOAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34FN5O/c1-5-31(2,3)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28-20-37(17-16-34-28)30-35-27(18-29(38)36(30)4)25-14-15-33-19-26(25)32/h6-15,18-19,28,34H,5,16-17,20H2,1-4H3/t28-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one has a molecular weight of 511.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 70326849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).